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目前做第一性原理计算方面牛人很多。
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【老师姓名】（必填）：王渊旭
【主页地址】：（必填）http://218.196.194.154/
【目前单位】（选填）河南大学物理与电子学院
【发表文章】（选填）   1.

      Yue Li, Gao Feng Zhao*, Zhi Zeng, Yuan Xu Wang, The structural and electronic properties of Li-doped fluorinated graphene and its application for hydrogen storage, International Journal of Hydrogen Energy (accepted)
   2.

      Yu Li Yan and Yuan Xu Wang*, Electronic structure and low temperature thermoelectric properties of In24M8O48 (M=Ge4+, Sn4+, Ti4+ and Zr4+), Journal of Computational Chemistry 33, 88-92 (2012) PDF
   3.

      Xiang Po Du, V. C. Lo, Yuan Xu Wang*, The effect of structure and phase transformation on the mechanical properties of Re2N and the stability of Mn2N, Journal of Computational Chemistry 33, 18-24 (2012)PDF
   4.

      Bing Wang, Xiang Li, Yuan Xu Wang*, and Yu Fei Tu, Phase Stability and Physical Properties of Manganese Borides: A First-Principles Study, Journal of Physical Chemistry C 115, 21429-21435 (2011)PDF
   5.

      Yun Geng Zhang and Yuan Xu Wang*, A computational study of N, Ce, and Ce+N doping of anatase TiO2 indicating improved photoelectrochemical performance, Journal of Applied Physics 110, 033519 (2011)PDF
   6.

      Bin Xu, Yuan Xu Wang*, Wen Jie Zhao, and Yu Li Yan, Thermoelectric properties of Heusler-type compound Fe2V1-xNbxAl, Journal of Applied Physics 110, 013530 (2011)PDF
   7.

      Xinying Li* and Xue Cao, Nature of M-Ng interaction in the MNg (4) (2+) (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations, EUROPEAN PHYSICAL JOURNAL D 64, 221-225 (2011)
   8.

      Xinying Li* and Xue Cao, Interaction and Electron Density Properties of MKr(4)(2+) (M = Cu, Ag and Au): ab initio Calculation, AUSTRALIAN JOURNAL OF CHEMISTRY 64, 339-344 (2011)
   9.

      Yu Li Yan and Yuan Xu Wang*, Crystal structure, electronic structure, and thermoelectric properties of Ca5Al2Sb6, Journal of Materials Chemistry 21, 12497-12502 (2011)PDF
  10.

      Qun Jing, Hai-bin Cao, Gui-xian Ge, Yuan Xu Wang*, Hong-xia Yan, Zi-ying Zhang, Yun-hu Liu, Giant magnetic moment of the core-shell Co13@Mn20 clusters: First-principles calculations, Journal of Computational Chemistry 32 (11), 2474-2478 (2011) PDF
  11.

      Xiang Li, Xiang Po Du, and Yuan Xu Wang*, The Structural, Mechanical Stability, and Physical Properties of Iridium Carbides with Various Stoichiometries: First-Principles Investigations, Journal of Physical Chemistry C 115, 6948-6953 (2011)PDF
  12.

      Yun Geng Zhang and Yuan Xu Wang*, Density-functional study of the electronic structure and optical properties of transparent conducting oxides In4Sn3O12 and In4Ge3O12, Journal of Electronic Materials 40 (7), 1501-1505 (2011)PDF
  13.

      Tai-gang Liu, Gao-feng Zhao*, and Yuan-xu Wang, Structural, electronic and magnetic properties of GdSin (n=1-17) clusters: A density functional study, Physics Letters A 375, 1120-1127 (2011)
  14.

      Wen Jie Zhao, Yuan Xu Wang*, Geometries, stabilities, and electronic properties of YnSi (n= 2-14) clustersensity-functional theory investigations, Computational Materials Science 50, 2167-2171 (2011)PDF
  15.

      Yungeng Zhang, Guangbiao Zhang, and Yuan Xu Wang*, First-principles study of the electronic structure and optical properties of Ce-doped ZnO, Journal of Applied Physics 109, No. 6, 063510 (2011)PDF
  16.

      Feng Zhu Ren and Yuan Xu Wang*, Pressure-induced phase transition of tantalum mononitride, Thin Solid Films 519, 3954-3958 (2011)PDF.
  17.

      Xiang Po Du, Yuan Xu Wang*, and V.C. Lo, Vacancy and Oxygen Substitution for Nitrogen Induced Structural Stability of Ta2N3, Journal of Physical Chemistry C 115, 3129-3135 (2011)PDF.
  18.

      Wen Jie Zhao and Yuan Xu Wang*, Mechanical properties of superhard diamondlike BC5, Solid State Communications 151, 478-481 (2011)PDF.
  19.

      宋清焕，李翔，王渊旭*，过渡金属硼化物RuB和TcB的晶体结构、弹性及电子结构的第一性原理研究，河南大学学报41(5)，460PDF
  20.

      白燕枝, 赵高峰*, 沈学锋, 孙建敏, 王渊旭, TbSin(n=2-13)团簇的结构、电子及磁学性质，物理化学学报 27, No. 1, 39-46 (2011)PDF.
  21.

      赵高峰*，向兵，沈学锋, 孙建敏, 王渊旭,氧化镐小团簇稳定性，物理化学学报 27, No. 5, 1095-1102 (2011)
  22.

      Yu Fei Tu and Yuan Xu Wang*, First-principles study of the elastic properties of OsxW1-xB2 and RexW1-xB2 alloys, Solid State Communications 151, No. 3, 238-241 (2011)PDF.
  23.

      Hong Bin Xu, Yuan Xu Wang*, and V.C. Lo, First-principles study of CrB4 as a high shear modulus compounds, Physica Status Solidi (RRL)-Rapid Research Letters 5, No. 1, 13-15 (2011)PDF.
  24.

      Yu Li Yan and Yuan Xu Wang*, Electronic structure and thermoelectric properties of In32-xGexO48 (x = 0, 1, 2, and 3) at low temperature, Applied Physics Letters 97, 252106 (2010)PDF.
  25.

      Xiang Po Du, Yuan Xu Wang*, and V.C. Lo, Investigation of tetragonal ReN2 and WN2 with high shear moduli from first-principles calculations, Physics Letters A 374, 2569-2574 (2010)PDF.
  26.

      Hong Bin Xu, Yuan Xu Wang*, and V.C. Lo, First-principles study of the structural, elastic, and electronic properties of C20, C12B8, and C12N8, Journal of Physics: Condensed Matter 22, 175505 (2010)PDF .
  27.

      Fu-Yang Tian, Yuan-Xu Wang*, V.C. Lo, and Jiang Shen, An ab initio investigation of boron nanotube in ringlike cluster form, Applied Physics Letters 96, 131901 (2010)PDF
  28.

      Fengzhu Ren, Yuanxu Wang*, and V. C. Lo, Pressure induced structural phase transition of OsB2: First-principles calculations, Journal of Solid State Chemistry 183, 915 (2010)PDF
  29.

      Xiang Po Du and Yuan Xu Wang*, Investigation of osmium carbides with various stoichiometries: First-principles calculations, Journal of Applied Physics 107, 053506 (2010)PDF
  30.

      Fu Yang Tian, Jiang Shen, Yuan Xu Wang*, Density Functional Study of CO Adsorbed on MnN (N=2-8) Clusters, Journal of Physical Chemistry A 114, 1616 (2010)PDF
  31.

      杨天兴，成强，许红彬，王渊旭，几种过渡金属碳化物弹性及电子结构的第一性原理研究，物理学报 59，4919-4924 (2010)PDF
  32.

      杜香坡，王渊旭，TaC结构、弹性、硬度和电子结构的第一性原理研究，河南大学学报 40, 130 (2010)PDF
  33.

      Zhao Wen-Jie, WANG Yuan-Xu, Prediction of a superhard material of ReN4 with a high shear modulus, Chinese Physics B 19, 016201 (2010)PDF
  34.

      Fu-Yang Tian and Yuan-Xu Wang, Adjusting magnetic moments of Sc13 and Y13 clusters by doping different X atom (X=Na, Mg, Al, Si, P), International Journal of Quantum Chemistry 110, 1573-1582 (2010)PDF
  35.

      Lu Song and Yuan-Xu Wang, First-principles study of W, WN, WN2, and WN3, Physica Status Solidi B 247, 54-58 (2010)PDF
  36.

      Gao-feng Zhao, Jian-min Sun, Yu-zong Gu, and Yuan-xu Wang, Density-functional study of structural, electronic, and magnetic properties of the EuSin clusters, Journal of Chemical Physics 131, 114312 (2009) PDF
  37.

      Wen Jie Zhao, Hong Bin Xu, and Yuan Xu Wang, A hard semiconductor OsN4 with high elastic constant c44, Physica Status Solidi (RRL)-Rapid Research Letters 3, 272 (2009)PDF
  38.

      Xiang Po Du and Yuan Xu Wang, Ab inito study of Os0.5W0.5B2, Re0.5W0.5B2, and Os0.5Re0.5B2 with high shear modulus, Physica Status Solidi (RRL)-Rapid Research Letters, 3, 106 (2009)PDF
  39.

      Wen-Jie Zhao , Yuan-Xu Wang, Structural, mechanical, and electronic properties TaB2, TaB, IrB2, and IrB: First-principle calculations, Journal of Solid State Chemistry 182, 2880(2009)PDF
  40.

      Ren Feng-Zhu, WANG Yuan-Xu, Zhang Guang-Biao, Pressure-Induced Phase Transition of Ruthenium Diboride, Chinese Physics Letters, 26, 016102(2009) PDF
  41.

      WANG Yuan-Xu, Giant Static Dielectric Constant of Strained PbTiO3, Chinese Physics Letters, 26, 016801(2009)PDF
  42.

      许红彬，王渊旭，过渡金属Tc及其氮化物TcN, TcN2, TcN3, TcN4低压缩性的第一性原理研究，物理学报 58, 5645（2009)PDF
  43.

      NI Guang-Xin, WANG Yuan-Xu, First-principles study of the (001) surface of cubic PbHfO3 and BaHfO3, Chinese Physics B 18, 1194 (2009)PDF
  44.

      Zhao Wen-Jie, WANG Yuan-Xu, Elastic stability and electronic structure of low energy tetragonal and monoclinic PdN2 and PtN2, Chinese Physics B 18, 3934 (2009)PDF
  45.

      REN Feng-Zhu, WANG Yuan-Xu, ZHANG Guang-Biao, Wei Shu-Ke, LUO You-hua, An ab initio study of the niobium clusters (n=1-12): Structure, Stability, and magnetism, Chinese Physics B, 18, 1491 (2009)PDF
  46.

      Wen-Jie Zhao and Yuan-Xu Wang, Geometries, stabilities, and electronic properties of MnGen (n=9-16) clusters: Density-functional theory investigations, Journal of Molecular Structure: THEOCHEM, 901 (2009) 18-23PDF
  47.

      Z.J. Chen, X.T. Zu, Y.X. Wang, and S.W. Xue, Electronic and optical properties of pure and Ce3+-doped MgS single crystal: A first-principles prediction, Journal of Applied Physics, 105 (2009) 063532PDF
  48.

      Wen-Jie Zhao and Yuan-Xu Wang, Geometries, stabilities, and electronic properties of FeGen (n=9-16) clusters: Density-functional theory investigations, Chemical Physics, 352, 291 (2008) PDF
  49.

      Fu-Yang Tian and Yuan-Xu Wang, The competition of double-, four-, and three-ring tubular B3n (n=8-32) nannoclusters, Journal of Chemical Physics, 129, 024903 (2008) PDF
  50.

      Yuan Xu Wang, Ultra-incompressible and hard technetium carbide and rhenium carbide: First-principles prediction, Physica Status Solidi (RRL)-Rapid Research Letters, 2, 126 (2008)PDF
  51.

      Jiang-Gang Yao, Xian-Wei Wang , Yuan-Xu Wang, A theoretical study on structural and electronic properties of Zr-doped B clusters: ZrBn (n=1-12) , Chemical Physics, 351, 1-6(2008)PDF
  52.

      Qun Jing, Fu-yang Tian, Yuan-xu Wang, No quenching of magnetic moment of the GenCo (n-1-13) clusters : First-principles calculations, Journal of Chemical Physics, 128, 124319 (2008)PDF
  53.

      Fu-Yang Tian, Qun Jing, Yuan-Xu Wang, Structure, stability, and magnetism of ScnAl(n=1-8,12) clusters: Density-functional theory investigation, Physical Review A, 77, 013202 (2008)PDF
  54.

      Yuan Xu Wang, First-principles study of the (001) surface of cubic Ba0.5Sr0.5TiO3, Physica Status Solidi (b) ,245 (2008) 1147
  55.

      姚建刚，王献伟，王渊旭，井群，罗有华，NiMgn(n=1—12)团簇的第一性原理研究，物理学报, 57 (7), 4166-4173 (2008)
  56.

      任凤竹，王渊旭，田付阳，赵文杰，罗有华, 密度泛函理论研究ZrnCo(n=1-13)团簇的结构和磁性，物理学报, 57(4), 2165-2173 (2008)
  57.

      田付阳，田凯，王渊旭，井群，罗有华, 第一性原理对XMgn( X=B, Al, n=1-12) 团簇的几何结构和电子性质的研究，物理学报, 57, 1648 (2008).
  58.

      姚建刚，王献伟，井群，王渊旭， Al2BeN团簇最低能量结构的稳定性和电子特性的密度泛函理论研究，原子与分子物理学报，25（2008）308
  59.

      赵文杰，闫玉丽，王渊旭，密度泛函理论研究BenNa(n=2-14)团簇的结构及其电子性质，原子与分子物理学报，25（2008) 33 PDF
  60.

      Hai-Quan Hu, Heng-Shuai Li, Yuan-Xu Wang, and Zhong-min Ren, Theoretical study of magnetism and electronic structure of Fe3/Crn(110) superlattices, Physica B, 403, 532 (2008) PDF
  61.

      Yuan Xu Wang and Masao Arai, First-principles study of the (001) surface of cubic SrZrO3, Surface Science, 601 (2007) 4092 PDF
  62.

      Yuan Xu Wang, Elastic and electronic properties of TcB2 and superhard ReB2, Applied Physics Letters, 91 (2007)101904 PDF
  63.

      Yuan Xu Wang,Masao Arai, Taizo Sasaki, and Chang Zeng Fan, Ab initio study of monoclinic iridium nitride as a high bulk modulus compound, Physical Review B, 75(2007)104110 PDF
  64.

      Yuan Xu Wang,Masao Arai, and Taizo Sasaki, Marcasite osmium nitride with high bulk modulus:First-principles calculations, Applied Physics Letters, 90(2007)061992 PDF
  65. Yuan Xu Wang, Surface properties of the (001) surface of cubic PbZrO3 and PbTiO3, Physica Status Solidi (b), 244 (2007) 602
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wuli8

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zzy870720z(金币+10):奖励第一个，嘿嘿 2010-06-14 17:15:06
【老师姓名】（必填）：Zhenyu Zhang
【主页地址】：（必填）http://www.ms.ornl.gov/mtg/zhangZ_cv.shtml
【目前单位】（选填）Oak Ridge National Laboratory
【发表文章】（选填）
"Atomistic processes in the early stages of thin-film growth," Z. Y. Zhang and M. G. Lagally, Science 276, 377 (1997). (invited review).
"Electronic Growth" of Metallic Overlayers on Semiconductor Substrates," Z. Y. Zhang, Qian Niu, and Chih-Kang Shih, Phys. Rev. Lett., 80, 5381 (1998).
"Spontaneous Assembly of Perfectly Ordered Identical-size Nanocluster Arrays", J. L. Li, J. F. Jia, X. J. Liang, X. Liu, J. Z. Wang, Q. K. Xue, Z. Q. Li, J. S. Tse, Z. Y. Zhang, and S. B. Zhang, Phys. Rev. Lett. 88, 066101 (2002). (focus.aps.org/story/v9/st6).
"Surface Phase Transitions Induced by Electron Mediated Adatom-Adatom Interaction." J. R. Shi, B. Wu, X. C. Xie, E. W. Plummer, Z. Y. Zhang, Phys. Rev. Lett. 91, 076103 (2003).
"Adatom Ascending at Step Edges and Faceting on fcc Metal (110) Surfaces." W. G. Zhu, F. Buatier de Mongeot, U. Valbusa, E. G. Wang, and Z. Y. Zhang, Phys. Rev. Lett. 92, 106102 (2004). (highlighted at News & Views, Nature 429, 617 (2004).
"Contrasting growth modes of Mn on Ge(100) and Ge(111) surfaces: subsurface segregation versus intermixing," W. G. Zhu, H. H. Weitering, E. G. Wang, E. Kaxiras, and Z. Y. Zhang, Phys. Rev. Lett., 93, 126102 (2004).
"Persistent Step-Flow Growth of Strained Films on Vicinal Substrates." W. Hong, H. N. Lee, M. N. Yoon, H. M. Christen, D. H. Lowndes, Z. Suo, and Z. Y. Zhang, Phys. Rev. Lett. 95, 095501 (2005).
"Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces." Y. N. Mo, K. Varga, E. Kaxiras, and Z. Y. Zhang, Phys. Rev. Lett. 94, 155503 (2005).
"Desorption of Hydrogen from Si(111) by Resonant Excitation of the H-Si Stretch Mode." Z. H. Liu, L. C. Feldman, N. Tolk, Z. Y. Zhang, and P. I. Cohen, Science 312, 1024 (2006). Highlighted with a perspective by John Tully, “Mode-selective control of surface reactions,”, Science 312, 1004 (2006).
"Chemical contribution to surface-enhanced Raman scattering." B. N. J. Persson, K. Zhao, and Z. Y. Zhang, Phys. Rev. Lett. 96, 207401 (2006).

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zzy870720z(金币+10):辛苦了 2010-06-14 17:24:31
【老师姓名】（必填）：戴瑛
【主页地址】：（必填）http://www.phym.sdu.edu.cn/staff/staff.php?id=27
【目前单位】（选填）山东大学物理学院
【发表文章】（选填）
2010年发表论文
Density Functional Theory Study of Ag Adsorption on SrTiO3 (001) Surface
Wei Wei; Ying Dai; Meng Guo; Yingtao Zhu; Baibiao Huang
J.Phys.Chem.C.2010
Codoping Synergistic Effects in N-doped SrTiO3 for High Energy Conversion Efficiency
Wei Wei, Ying Dai, Meng Guo, Lin Yu, Hao Jin, Shenghao Han, Baibiao Huang
Phys.chem.Chem.Phys. 2010.
Facile Template-free Synthesis of Bi2O2CO3 Hierarchical Microflowers and Their Associated Photocatalytic Activity
Hefeng Cheng, Baibiao Huang, Kesong Yang, Xiaoyan Qin, Xiaoyang Zhang and Ying Dai
ChemPhysChem  (Inpress)
Synthesis of anatase TiO2 tubular structures made up of microcrystallites with high percentage of {001} facets by a simple one-step hydrothermal template process
Xiaoning Wang, Baibiao Huang, Zeyan Wang, Xiaoyan Qin,Xiaoyang Zhang, Ying Dai, and Myung-Hwan Whangbo
Chem. Eur. J. 2010 LINK
Enhanced photocatalytic degradation of organic pollutants over basic bismuth (III) nitrates/BiVO4 composite
Yuanyuan Liu; BaibiaoHuang,Zeyan  Wang; Xiaoyang  Zhang; Xiaoyan  Qin; Ying  Dai
Journal of Colloid & Interface Science, 2010 LINK
Study of electronic structure and negative electron affinity of nanodiamonds passivated by CHn species
Zhenkui Zhang, Ying Dai
J.Theor.&Comp.Chem. 9(1), 353-363,2010.LINK

I2-Hydrosol-Seeded Growth of (I2)n-C-codoped Meso/nanoporous TiO2 for Visible Light-Driven Photocatalysis
Pu Xu,Jun Lu, Tao Xu,Shanmin Gao, Baibiao Huang,Ying Dai
J. Phys. Chem.C 2010, 114 (20), pp 9510–9517 LINK
Origin of magnetism in undoped MoO2 studied by first-principles calculations
Fenggong Wang, Zhiyong Pang, Liang Lin, Shaojie Fang, Ying Dai, and Shenghao Han
Phys. Rev. B 81, 134407,2010 LINK
One-Step Synthesis of the Nanostructured AgI/BiOI Composites with Highly Enhanced Visible-Light Photocatalytic Performances,
Hefeng Cheng, Baibiao Huang, Ying Dai, Xiaoyan Qin and Xiaoyang Zhang
Langmuir, 26 (9), pp 6618–6624,10.1021/la903943s,2010 LINK
Origin of d0 magnetism in II-VI and III-V semiconductors by substitutional doping at anion site
Kesong Yang,Rongqin Wu,Lei Shen, Yuan Ping Feng,Ying Dai,and Baibiao Huang
Phys. Rev. B 81,125211,2010 LINK
Study of ammonia molecule adsorbing on diamond (100) surface,
Yandong Ma, Hao Jin, Ying Dai, Baibiao Huang
Appl. Surf. Sci. 256，4136-4141,2010LINK
Quantum confinement effect on the vacancy-induced spin polarization in carbon, silicon and germanium nanoparticles: Density functional analysis
Zhenkui Zhang, Ying Dai, Baibiao Huang and Myung-Hwan Whangbo
Appl.Phys.Lett. 96,062505,2010 LINK
Effects of carbon on the weak ferromagnetism in doped GaN
Lin Yu, Zeyan Wang, Meng Guo, Donghong Liu, Ying Dai, Baibiao Huang
Chem.Phys.Lett. 487(4-6)，251,2010 LINK

Magnetism in Co-doped tris-8-hydroxyquinoline aluminum studied by first-principles calculations, Fenggong Wang, Zhiyong Pang, Liang Lin, Shaojie Fang, Ying Dai, Shenghao Han
Appl.Phys.Lett. 96,053304, 2010 LINK

Density functional characterization of magnetism induced by the intrinsic point defects in anatase TiO2
Kesong Yang,Ying Dai,Baibiao Huang Yuanping Feng,
Phys. Rev.B. 81,033202,2010 LINK
Synthesis of Highly Efficient Ag@AgCl Plasmonic Photocatalysts with Various Structures
Peng Wang, Baibiao Huang, Zaizhu Lou, Xiaoyang Zhang, Xiaoyan Qin, Ying Dai, Zhaoke Zheng, Xiaoning Wang
Chemistry - A Eur. J.16,538,2010 LINK
2009年发表论文
^TOP Highly Efficient Photocatalyst: TiO2 Microspheres Produced from TiO2 Nanosheets with a High Percentage of Reactive {001} Facets
Zhaoke Zheng, Baibiao Huang, Xiaoyan Qin, Xiaoyang Zhang, Ying Dai,Minhua Jiang, Peng Wang, and Myung-Hwan Whangbo
Chemistry - A European Journal, 15(46),12576, 2009,LINK

Selective ethanol formation from photocatalytic reduction of carbon dioxide in water with BiVO4 photocatalyst
Yuanyuan Liu, Baibiao Huang, Ying Dai, Xiaoyang Zhang, Xiaoyan Qin, Minhua Jiang, Myung-Hwan Whangbo
Catalysis Communications, Vol.11,(3), 210-213,2009 LINK
Magnetism in undoped MgO studied by density functional theory,
Fenggong Wang, Zhiyong Pang, Liang Lin, Shaojie Fang, Ying Dai, Shenghao Han
Phys.Rev.B.80, 144424, 2009 LINK
Density functional studies of the magnetic properties in nitrogen doped TiO2, Kesong Yang, Ying Dai,Baibiao Huang and Myung-Hwan Whangbo

Chem.Phys.Lett.481(1-3),99-102, 2009 LINK
Density Functional Characterization of the Electronic Structure and Optical Properties of N-doped, La-doped and N/La-Codoped SrTiO3
Wei Wei, Ying Dai, Meng Guo, Lin Yu, Baibiao Huang
J Phys.Chem.C. 113（33），15046，2009 LINK
Energetic and electronic properties of X (Si, Ge, Sn, Pb) doped TiO2 from first-principles Run Long, Ying Dai, Guo Meng, Baibiao Huang
PhysChemChemPhys. 11,8165-8172,2009. 10.1039/b903298cLINK
First-Principles Study of S Doping at the Rutile TiO2(110) Surface.
Run Long, Niall J. English and Ying Dai
J. Phys. Chem. C,113 (40), p17464–17470, 2009LINK

Density Functional Characterization of Electronic Structure and Visible-light Absorption of Cr-Doped Anatase TiO2
Kesong Yang, Ying Dai, Baibiao Huang
ChemPhysChem 10,2327-2333, 2009LINK
Crystal Faces of Cu2O and Their Stabilities in Photocatalytic Reactions,
Zhaoke Zheng, Baibiao Huang, Zeyan Wang, Meng Guo, Xiaoyan Qin, Xiaoyang Zhang, Peng Wang and Ying Dai
J Phys.Chem.C. 113（32），14448，2009 LINK
Visible-light Photocatalytic Activity of the Metastable Bi20TiO32 Synthesized by a High-temperature Quenching Method,
Hefeng Cheng; Baibiao Huang; Ying Dai; Xiaoyan Qin; Xiaoyang Zhang; Zeyan Wang; Minhua Jiang
J. Solid State Chem. 182，2274-2278，2009 LINK
Theoretical study of the magnetic interaction of Cr-doped ZnO with and without vacancies, Fenggong Wang, Zhiyong Pang, Liang Lin, Shaojie Fang, Ying Dai, Shenghao Han
J. Magn.Magn. Mater., 321,(19),3067-3070, 2009 LINK
The first-principles study of halogen impurity in diamond
C. X. Yan, Y. Dai, B. B. Huang, R. Long
J.phys. D. Appl.phys,42, 145407,2009 LINK
Ferromagnetism of undoped GaN mediated by through-bond spin polarization between nitrogen dangling bonds
Hao Jin, Ying Dai, BaiBiao Huang and M.-H. Whangbo
Appl. Phys. Lett. 94,162505,2009 ,Virtual J. Nanoscale Sci. & Tech.,May 4, 2009 LINK
First Principle Characterization of Bi-based Photocatalysts: Bi12TiO20, Bi2Ti2O7 and Bi4Ti3O12 , Wei Wei, Ying Dai, Baibiao Huang
J.Phys.Chem.C, 113,5658, 2009. LINK
Highly Photocatalytic ZnO/In2O3 Heteronanostructures Synthesized by a Coprecipitation Method Zeyan Wang, Baibiao Huang, Ying Dai, Xiaoyan Qin, Xiaoyang Zhang, Peng Wang, Haixia Liu and Jiaoxian Yu
J.Phys.Chem.C, 113 (11), 4612–4617,2009 LINK
Density Functional Characterization of the Visible-light Absorption in Substitutional C-anion and C-cation doped TiO2
Kesong Yang, Ying Dai, Baibiao Huang and Myung-Hwan Whangbo,
J.Phys.Chem.C, 113,2624,2009LINK
Highly efficient visible-light plasmonic photocatalyst Ag@AgBr
Peng Wang, Baibiao Huang, Xiaoyang Zhang, Xiaoyan Qin, Hao Jin, Ying Dai, Zeyan Wang, Jiyong Wei, Jie Zhan, Shaoying Wang, Junpeng Wang and Myung-Hwan Whangbo,
Chem. Eur. J. , 15(8),1821-1824,2009. LINK
Geometric and electronic properties of Sn-doped TiO2 from first-principles calculations, Run Long, Ying Dai, Baibiao Huang,
J.Phys.Chem.C, 113，651-653，2009.LINK
Density functional characterization of the electronic structure and optical properties of Cr-doped SrTiO3
Wei Wei, Ying Dai, Hao Jin, Baibiao Huang,
J.Phys.D Appl.Phys. 42, 055401,2009 LINK
Hydrothermal Synthesis and Visible-light Photocatalytic Activity of Novel Cage-like Ferric Oxide Hollow Spheres
Jiaguo Yu*, Xiaoxiao Yu, Baibiao Huang, Xiaoyang Zhang and Ying Dai
Cryst. Growth Des., 9 (3), 1474–1480,2009 LINK
Structural and electronic properties of iodine doped anatase and rutile TiO2, Run Long, Ying Dai, Baibiao Huang
Comp. Mater.Sci. ,45(2) 223-228 (2009) LINK
Shallow Donors in Diamond: Be and Mg, C. X. Yan, Y. Dai, B. B. Huang, R. Long ,
Comp. Mater.Sci. 44, 1286.2009.LINK
Theoretical characterization of carrier compensation in P-doped diamond
C. X. Yan, Y. Dai, M. Guo, B. B. Huang
Appl. Surf. Sci., 255(7), 3994-4000,2009LINK
Effect of Excess Hydrogen on the Electronic Properties of Passivated Diamond,
C. X. Yan, Y. Dai, R. Long, H. Jiang, B.B.Huang, R. Q. Zhang , W. J. Zhang and I. Bello
J.Phys.Chem.Solid, 70,307,2009LINK
2008年发表论文
Enhanced ferromagnetism and tunable saturation magnetization of Mn/C-codoped GaN nanostructures synthesized by carbothermal nitridation.
Zeyan Wang, Baibiao Huang, Lin Yu, Ying Dai, Peng Wang, Xiaoyan Qin, Xiaoyang Zhang, Jiyong Wei, Jie Zhan, Xiangyang Jing, Haixia Liu and Myung-Hwan Whangbo
J.Am.Chem.Soc. 130(48), 16366-16373, 2008LINK
Ag@AgCl: A Highly Efficient and Stable Photocatalyst Active under Visible Light , Peng Wang, Baibiao Huang, Xiaoyan Qin, Xiaoyang Zhang, Ying Dai , Jiyong Wei, Myung-Hwan Whangbo
Angew. Chem. Int. Ed. 41,7931,2008 LINK
Composite semiconductor H2WO4.H2O/AgCl as an efficient and stable photocatalyst under visible light, Peng Wang, Baibiao Huang, Xiaoyang Zhang, Xiaoyan Qin, Ying Dai, Hao Jin, Jiyong Wei and Myung-Hwan Whangbo
Chem.Eur.J., 2008, 14, 10543 LINK
Density Functional Characterization of the Band Edges, the Band Gap States, and the Preferred Doping Sites of Halogen-Doped TiO2,
Kesong Yang,Ying Dai, Baibiao Huang, and Myung-Hwan Whangbo,
Chem.Mater.,20,6528,2008 10.1021/cm801741m LINK
On the possibility of ferromagnetism in carbon-doped anatase TiO2,
Kesong Yang,Ying Dai, Baibiao Huang, and Myung-Hwan Whangbo,
Appl.Phys.Lett. 93, 132507 (2008)LINK
Origin of the Visible Light Absorption of GaN-Rich Ga1-x ZnxN1-xOx (x= 0.125) Solid Solution, Wei Wei, Ying Dai, Kesong Yang, Meng Guo, and Baibiao Huang
J.Phys.Chem.C, 112(40), 15915–15919,2008 LINK
Density functional characterization of B doping at rutile TiO2(110) surface， Hao Jin, Ying Dai, Wei Wei and Baibiao Huang
J.Phys.D: Appl.Phys. 41 195411,2008. LINK
First principles studies for formation mechanism and properties of ethylene molecule adsorbing on diamond (100) Surface
Hao Jin, Ying Dai, Run Long, Meng Guo, Baibiao Huang, and Ruiqin Zhang
J.Chem.Phys. 128, 114710 (2008) LINK
Structural, Electronic, and Optical Properties of N-doped SnO2,
Xueqin Sun, Run Long, Xiufeng Cheng, Xian Zhao,*,Ying Dai,*, and Baibiao Huang
J.Phys.Chem.C 112, 9861,2008 LINK
The electronic properties and electron affinity of the hydrogenated nanodiamonds with surface reconstructions
Zhenkui Zhang, Ying Dai, Baibiao Huang
Appl.Surf.Sci.,255,2623-2626, 2008 LINK

Study of vacancy on diamond (100) (2×1) surface from first-principles
Run Long, Ying Dai, LinYu, Hao Jin, Baibiao Huang
Appl.Surf.Sci.,254,6478,2008 LINK
First-principles Calculations for Geometrical Structures and Electronic Properties of Si-doped TiO2, Kesong Yang, Ying Dai and Baibiao Huang
Chem. Phys. Lett., 456, 71 (2008) LINK
Atomic geometry and electronic structure of defects in Zn3N2
Long, R. Dai, Y. Yu, L. Huang, B. B.and Han,S.H.
Thin Solid Films, 516,1297 (2008) LINK
First-principles Study of heavily B-doped silicon
Long,R. Dai,Y. Huang, B.B. Sun,X.Q.
Comput. Mater. Sci., 42, 161 (2008) LINK
Characterization of diamond (100) surface with oxygen termination
Long, R. Dai, Y. Guo, M.
Appl.Surf.Science, 254(9),2851(2008) LINK
Effect of B-complexes on lattice structure and electronic properties in heavily boron-doped diamond
Run Long, Ying Dai, Meng Guo, Lin Yu, Baibiao Huang, Ruiqin Zhang and Wenjun Zhang
Diam.Relat. Mater., 17, 234 (2008) LINK
Investigation of Low-Resistivity from Hydrogenated Lightly B-doped Diamond by Ion Implantation
C.X. Yan, Y.Dai, M.Guo, L.Yu, D.H.Liu, B.B.Huang, R.Q.Zhang, W.J.Zhang, I.Bello
Sci.Technol Adv Mat.9 (2008) 025014 LINK
Structural, electrical and optical properties of zirconium-doped zinc oxide films prepared by radio frequency magnetron sputtering
Maoshui Lv, Xianwu Xiu, Zhiyong Pang, Ying Dai, Lina Ye, Chuanfu Cheng, Shenghao Han
Thin Solid Films, 516(8), 2017-2021 (2008)LINK
Theoretical study of structural, optical and electrical properties of zirconium-doped zinc oxide, Fenggong Wang, Maoshui Lv, Zhiyong Pang, Tianlin Yang, Ying Dai, Shenghao Han
Appl.Surf.Sci. 254, 6983,2008 LINK
Structural,Elastic,and Electronic Properties of ReB2: A First-Principles Calculation, Run Long, Ying Dai, Hao Jin, and Baibiao Huang,
Research Letters in Physics Volume 1. 2008 (2008), Article ID 293517, 5 pages doi:10.1155/2008/293517(open access journal) LINK
2007年发表论文
Study of Nitrogen-concentration Influence on N-doped TiO2 Anatase from First-principles Calculations, Kesong Yang, Ying Dai, Baibiao Huang，
J. Phys. Chem. C. 111(32), 12086-12090, 2007. LINK
Origin of the photoactivity in boron-doped anatase and rutile TiO2 calculated from first principles. Kesong Yang, Ying Dai, and Baibiao Huang,
Phys. Rev. B. 76, 195201, 2007. LINK
Understanding Photocatalytic Activity of S- and P-doped TiO2 under Visible Light from First-Principles. Kesong Yang, Ying Dai, Baibiao Huang,
J. Phys. Chem. C. 111, 18985, 2007. LINK
Structural and electronic properties of oxygen-adsorbed diamond (100) Surface, Run Long, Ying Dai and Lin Yu,
J. Phys. Chem. C. 111(2), 855-859, 2007 LINK
Structural, electronic and optical properties of oxygen defect in Zn3N2,
Run Long, Ying Dai, Lin Yu, Meng Guo, and Baibiao Huang,
J. Phys. Chem. B 111, 3379-3383, 2007 LINK
Effect of boron on the superconducting transition of heavily-doped diamond, Y. Dai, Run Long, B. B. Hang, Zhenkui Zhang.
Diam. Relat. Mat. 16/2,353-358, 2007LINK
Theoretical study of differences between surface and bulk electronic states in Cu clusters, Y. Dai, B. B. Huang, R. Long, L. Yu,
Solid States Phenomena. 121-123, 1189-1192, 2007
Native defects and impurities in Zn3N2: first-principles studies using gradient-correction approximation,
Long, R. Dai, Y. Guo, M. Zhang, Z. K. and Yang, K. S.
Physica Scripta T129,340-344 (2007) LINK
Transparent conducting molybdenum-doped zinc oxide films deposited by RF magnetron sputtering, Xianwu Xiu, Zhiyong Pang, Maoshui Lv, Ying Dai, Lina Ye , Shenghao Han ,
Appl.Surf. Sci., 253（6),3345,2007
Ar Pressure Dependence of the Properties of Molybdenum-doped ZnO Films Grown by RF Magnetron Sputtering,
Xianwu Xiu, Zhiyong Pang, Maoshui Lv, Ying Dai, Lina Ye and Shenghao Han,
J. Mater. Sci. Technol., 23(4),509,2007
Effect of RF power on the properties of transparent conducting zirconium-doped zinc oxide films prepared by RF magnetron sputtering,
Lü Mao-Shui, Pang Zhi -Yong, Xiu Xian-Wu, Dai Ying and Han Sheng-Hao,
Chinese Phys. 16(2), 548-552,2007

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hedaors

禁虫 (正式写手)

隐清堂主
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
zzy870720z(金币+10):谢谢提供 2010-06-14 17:25:23
【老师姓名】：马琰铭
【主页地址】：http://nlshm-lab.jlu.edu.cn/YanmingMa/mym.htm
【目前单位】：吉林大学超硬材料国家重点实验室
【发表文章】： 08 年以后的

2010:

112. Yu Xie, Artem R. Oganov, and Yanming Ma*(Corresponding author),“Novel high pressure structures and superconductivity of CaLi2”,Physical Review Letters in press (2010).

111. Dafang Li, Yanming Ma*(Corresponding author), and Jun Yan, “Comment on “Pressure-Dependent Metallic and Superconducting Phases in a Germanium Artificial Metal””Physical Review Letters 104, 139701 (2010).

110. Guoying Gao, Artem R. Oganov, Peifang Li, Zhenwei Li, Hui Wang, Tian Cui, Yanming Ma*(Corresponding author), Aitor Bergara, Andriy O. Lyakhov, Toshiaki Iitaka, and Guangtian Zou,“High-pressure crystal structures and superconductivity of Stannane (SnH4)”, Proc. Natl. Acad. Sci. USA, 4, 1317 (2010).

109. Weiwei Lei, Dan Liu, Yanming Ma*(Corresponding author) Xin Chen, Fubo Tian, Pinwen Zhu, Xiaohui Chen, Qiliang Cui, and Guangtian Zou,“Scandium-Doped AlN 1D Hexagonal Nanoprisms: A Class of Room-Temperature Ferromagnetic Materials”Angewandte Chemie International Edition，49，173 (2010).

108. Yan Li, Yinwei Li, Yanming Ma*(Corresponding author),Tian Cui, and Guangtian Zou, “High-pressure phase transitions in NiAs-type compounds from first-principles calculations”, Physical Review B 81, 052101 (2010).

107. Hongbo Wang, Quan Li, HuiWang, Hanyu Liu, Tian Cui, and Yanming Ma*(Corresponding author), “Design of superhard ternary compounds under high pressure: SiC2N4 and Si2CN4”,Journal of Physical Chemistry C, in press (2010).

106. Meiguang Zhang, Hui Wang, Hongbo Wang, Tian Cui, and Yanming Ma*(Corresponding author), “Structural modifications and mechanical properties of molybdenum borides from first principles”, Journal of Physical Chemistry C, in press (2010).

105.Xinxin Zhang, Hui Wang and Yanming Ma*(Corresponding author),“First-principles study of the magnetic, structural and electronic properties of LiFeAs”, J. Phys.: Condens. Matter 22, 046006 (2010).

104. Zhenwei Li, Hongbo Wang, Yan Li, Yanming Ma*(Corresponding author), Tian Cui, and Guangtian Zou, “Pressure-induced elemental dissociation in zinc chalcogenides”, New Journal of Physics, in press (2010).

103. Yinwei Li and Yanming Ma*(Corresponding author), “Crystal structure and physical properties of OsN: First-principle calculations”, Solid State Communications, 150, 759 (2010).

102. Yinwei Li, Jiangxin Yue, Xin Liu, Yanming Ma*(Corresponding author), Tian Cui and Guangtian Zou, “Ultra-incompressible superconducting phase of OsC predicted by phonon calculations”, Physics Letters A, 374, 17 (2010).

101. Defang Duan, Xing Meng, Fubo Tian, Changbo Chen, Liancheng Wang, Yanming Ma, Tian Cui, Bingbing Liu, Zhi He and Guangtian Zou, “The crystal structure and superconducting properties of monatomic bromine”, J. Phys.: Condens. Matter 22, 015702 (2010).

2009:

100. Yanming Ma*, Mikhail Eremets, Artem R. Oganov, Yu Xie, Ivan Trojan, Sergey Medvedev, Andriy O. Lyakhov, Mario Valle and Vitali Prakapenka,“Transparent dense sodium”, Nature 458, 182 (2009).
See also Nature News & Views,“Condensed-matter physics: Pressure for change in metals”, Nature 458, 158 (2009).
Highlighted by Nature Photonics 3, 250, (2009), Chemistry World, Chemical& Engineering News, and so on.

99. Artem R. Oganov, Jiuhua Chen, Carlo Gatti, Yanzhang Ma, Yanming Ma, Colin W. Glass, Zhenxian Liu, Tony Yu, Oleksandr O. Kurakevych, and Vladimir L. Solozhenko,“Ionic high-pressure form of elemental boron”, Nature 457, 863 (2009).

98. Yanming Ma*, Artem R. Oganov, Zhenwei Li, Yu Xie, and Jani Kotakoski,“Novel High Pressure Structures of Polymeric Nitrogen”, Physical Review Letters 102, 065501 (2009).

97. Quan Li, Yanming Ma*(Corresponding author), Artem R. Oganov, Hongbo Wang, Hui Wang, Ying Xu, Tian Cui, Ho-Kwang Mao, and Guangtian Zou,“Superhard Monoclinic Polymorph of Carbon”, Physical Review Letters 102, 175506 (2009).
This result has been highlighted by Nature News, http://www.nature.com/news/2009/090512/full/news.2009.446.html

96. Yinwei Li, Hui Wang, Quan Li, Yanming Ma*(Corresponding author), Tian Cui, and Guangtian Zou,“Twofold coordinated ground-state and eightfold high-pressure phases of heavy transition metal nitrides MN2 (M = Os, Ir, Ru and Rh)”, Inorganic Chemistry 48, 9904(2009).

95. Yanming Ma*, Yanchao Wang, Artem R. Oganov,“Absence of superconductivity in the novel high-pressure polymorph of MgB2 ”, Physical Review B 79, 054101 (2009).

94. Xin Chen, Yanchao Wang,Yanming Ma*(Corresponding author), Tian Cui, and Guangtian Zou,“Origin of the High Thermoelectric Performance in Si Nanowires: A First-Principle Study”, Journal of Physical Chemistry C 113, 14001 (2009).

93. Yanchao Wang, Jian Lv, Yanming Ma*(Corresponding author), Tian Cui, and Guangtian Zou “Superconductivity of MgB2 under ultra-high pressure: A first-principles study”, Physical Review B 80, 092505 (2009).

92. Zhenwei Li, Ying Xu, Guoying Gao, Tian Cui, and Yanming Ma*(Corresponding author),“Tetragonal high-pressure phase of ZnO predicted from first-principles”, Physical Review B 79, 193201 (2009).

91. Hui Wang, Quan Li, Yinwei Li, Ying Xu, Tian Cui, Artem R. Oganov, and Yanming Ma*(Corresponding author),“Ultra-incompressible phases of tungsten dinitride predicted from first principles”, Physical Review B 79, 132109 (2009).

90. Ying Xu, John S. Tse, Artem R. Oganov, Tian Cui, Hui Wang, Yanming Ma*(Corresponding author), and Guangtian Zou, “Superconducting high-pressure phase of cesium iodide”, Physical Review B 79, 144110 (2009).

89. Miguel Martinez-Canales, Artem R. Oganov, Yanming Ma, Yan Yan, Andriy Lyakhov, and Aitor Bergara,“Novel Structures and Superconductivity of Silane under Pressure”, Physical Review Letters 102, 087005 (2009).

88. Jian Hao, Yinwei Li, Qiang Zhou, Dan liu, Min Li, Fangfei Li, Weiwei Lei, Xiaohui Chen,Yanming Ma, Qiliang Cui, Guangtian Zou, Jing Liu, and Xiaodong Li,“Structural Phase Transformations of Mg3N2 at High Pressure: Experimental and Theoretical Studies”, Inorganic Chemistry 48, 9737 (2009).

87. Dan Liu, Weiwei Lei, Yinwei Li, Yanming Ma, Jian Hao, Xiaohui Chen, Yunxia Jin, Dedi Liu, Shidan Yu, Qiliang Cui, and Guangtian Zou,“High-Pressure Structural Transitions of Sc2O3 by X-ray Diffraction, Raman Spectra, and Ab Initio Calculations”,Inorganic Chemistry 48, 8251 (2009).

86. V. Kanchana, G. Vaitheeswaran, Yanming Ma, Yu Xie, A. Svane, and O. Eriksson,“Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe2VAl and Fe2VGa”, Physical Review B 80, 125108 (2009).

85. Yansun Yao, J. S. Tse, K. Tanaka, F. Marsiglio, and Yanming Ma, “Superconductivity in lithium under high pressure investigated with density functional and Eliashberg theory ”, Physical Review B 79, 054524 (2009).

84. Defang Duan, Xilian Jin, Yanming Ma, Tian Cui, Bingbing Liu, and Guangtian Zou, “Effect of nonhydrostatic pressure on superconductivity of monatomic iodine: An ab initio study”, Physical Review B 79, 064518 (2009).

83. Quan Li, Mei Wang, Artem R. Oganov, Tian Cui, Yanming Ma*(Corresponding author), Guangtian Zou,“Rhombohedral Superhard Structure of BC2N”, Journal of Applied Physics 105, 053514 (2009).

82. HuiWang, Quan Li, YanchaoWang, Guoying Gao and Yanming Ma*(Corresponding author)“High-pressure polymorphs of Li2BeH4 predicted by ?rst-principles calculations”, J. Phys.: Condens. Matter 21, 385405 (2009).

81. D. Zhou, G. Bao, Yanming Ma, T. Cui, B. Liu and G. Zou, “Peierls transition in sodium under high pressure: a first-principles study”, J. Phys.: Condens. Matter 21, 025508(2009).

80. Hongbo Wang, Quan Li, Tian Cui, Yanming Ma*(Corresponding author), Guangtian Zou,“Phase-transition mechanism of h-BN—w-BN from first principles”, Solid State Communications 149, 843 (2009).

79. Peng An, Yinwei Li, Ying Xu, Tian Cui, Hui Wang, Yan Li, Yanming Ma*(Corresponding author), Guangtian Zou,“Electronic and optical properties of orthorhombic and hexagonal phases of CsMgH3: First-principles calculations”, Physica B 404, 1061 (2009).

78. Quan Li, Hongbo Wang, Yang Xia, Tian Cui, Yanming Ma*(Corresponding author), Guangtian Zou,“Ab initio simulation of core-hole effects on the X-ray absorption near edge structure of GaP”, Physica B 404, 1643 (2009).

77. San Xiao-Jiao, Liu Zhi-Ming, Yanming Ma, Cui Tian, Liu Bing-Bing, and Zou Guang-Tian,“Spin-polarized electronic properties of NiHe0.25 under pressure”,Chinese Phys. B 18，1201 (2009).

76.Fubo Tian, Xiaoli Wang, Yanming Ma, Tian Cui, Bingbing Liu, Guangtian Zou, “First-Principles Studies on Properties of Boron-Related Impurities in c-BN”, Chinese Physics Letters 26, 037105 (2009).

2008:

75. Guoying Gao, Artem R. Oganov, Aitor Bergara, Miguel Martinez-Canales, Tian Cui, Toshiaki IITAKA, Yanming Ma*(Corresponding author), Guangtian Zou，“Superconducting high pressure phase of germane”, Physical Review Letters 101, 107002 (2008).

74. Qifeng Zeng, Zhi He, Xiaojiao San, Yanming Ma, Fubo Tian, Tian Cui, Bingbing Liu, Guangtian Zou, and Ho-kwang Mao, “A new phase of solid iodine with different molecular covalent bonds”,Proc. Natl. Acad. Sci. USA 105, 4999 (2008).

73. Yu Xie, Yanming Ma*(Corresponding author), Tian Cui, Yan Li, Jian Qiu, and Guangtian Zou, “Origin of bcc → fcc phase transition in alkali metals under pressure”, New Journal of Physics 10，063022 (2008).

72. Y. Li, Yanming Ma*(Corresponding author), Y. Yan, T. Cui and G. Zou,“High-pressure polymorph of MgTe predicted by first principles ”, Appl.Phys.Lett. 92, 101907 (2008).

71. Mei Wang, Yinwei Li, Tian Cui, Yanming Ma*(Corresponding author), and Guangtian Zou，“Origin of Hardness in WB4 and its implications for ReB4, TaB4 , MoB4 , TcB4 , and OsB4”, Appl. Phys. Lett. 93，101905（2008).
Selected as the Cover article.

70. A. R. Oganov AR,S. Ono, Yanming Ma, C. W. Glass, and A. Garcia,“Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle ”,Earth and Planetary Science Letters, 273, 38 (2008).

69. L. Koci, Yanming Ma, A. R. Oganov, P. Souvatzis, and R. Ahuja，“ Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure”, Physical Review B 77, 214101 (2008).

68. Yanming Ma, Artem R. Oganov, and Yu Xie, "High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm", Physical Review B 78, 014102 (2008).

67. Xin Chen, Yi Wang, Tian Cui, Yanming Ma*(Corresponding author), Guangtian Zou, and Toshiaki Iitaka, “HgTe: A potential thermoelectric material in the cinnabar phase”, Journal of Chemical Physics 128, 194713 (2008).

66. Fubo Tian, Jinhua Wang, Zhi He, Yanming Ma, Liancheng Wang, Tian Cui, Changbo Chen, Bingbing Liu, and Guangtian Zou, “Superhard semiconducting C3N2 compounds predicted via first-principles calculations", Physical Review B 78, 235431 (2008).

65. Lijun Zhang, Yanchao Wang, Tian Cui, Yanming Ma* (Corresponding author), Guangtian Zou, “First-principles study of the pressure-induced rutile–CaCl2 phase transition in MgF2”, Solid State Communications 145, 283 (2008).

64. San Xiao-Jiao, He Zhi, Yanming Ma, Cui Tian, Liu Bing-Bing, Zou Guang-Tian, “Electronic structure and optical properties of LiXH3 and XLiH3 (X = Be, B or C)”, Chinese Physics B 17, 2222 (2008).

63. Miao Zhang, Mei Wang, Tian Cui, Yanming Ma* (Corresponding author), Yingli Niu, Guangtian Zou, “Electronic structure, phase stability, and hardness of the osmium borides, carbides, nitrides, and oxides: First-principles calculations”, Journal of Physics and Chemistry of Solids 69, 2096, (2008).

62. Yinwei Li, Bing Li, Tian Cui, Yan Li, Lijun Zhang, Yanming Ma* (Corresponding author), and Guangtian Zou, “High-pressure phase transformations in CaH2 ”, Journal of Physics: Condens. Matter 20, 045211 (2008).

61. G. Gao,Y. Xie T. Cui, Yanming Ma* (Corresponding author), L. Zhang, G. Zou , “ Electronic structures, lattice dynamics, and electron-phonon coupling of simple cubic Ca under pressure ”, Solid State Communications 146, 181 (2008).

60. Y. Yan, J. Zhang, T. Cui, Y. Li,Yanming Ma*(Corresponding author), J Gong, Z. Zong and G. Zou , “ First-principles study of high pressure phase transformations in Li3N”, Eur. Phys. J. B 61, 397 (2008).

59. Y. Li, L. Zhang,T. Cui, Yanming Ma*(Corresponding author), G. Zou, and D. Klug,“ First-principle studies of phonon instabilities in AgI under high pressure”, Journal of Physics: Condens. Matter 20,195218 (2008).

58. Xiaojian San, Liancheng Wang, Yanming Ma, Zhiming Liu, Tian Cui, Bingbing Liu and Guangtian Zou, “Theoretical calculations of phase transitions and optical properties of solid iodine under high pressures”, Journal of Physics: Condens. Matter 20, 175225 (2008).

57. Yanhui Liu, Fubo Tian, Yanming Ma, Zhi He, Tian Cui, Bingbing Liu and Guangtian Zou,“Phase transition and optical properties of solid oxygen under high pressure: A density functional theory study”, Chinese Physics Letters 25, 2610 (2008).

56. Zhiming Liu, Zhi He, Yanming Ma, Tian Cui, Bingbing Liu and Guangtian Zou, “Quantum behavior of a hydrogen atom in metal Nb”, ACTA PHYSICA SINICA 57, 4386 (2008).

55. Fubo Tian, Yanhui Liu, Yanming Ma, Tian Cui, Bingbing Liu and Guangtian Zou, “First-principles supercell studies of the substitutional carbon in c-BN” Diamond and Related Materials 17, 2025 (2008).
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