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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 热点前沿问题讨论 » 【其他】征集第一性原理计算方面牛人的主页【活动结束】
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目前做第一性原理计算方面牛人很多。
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接下来的只是些简介  希望对楼主有用！http://ex1.iphy.ac.cn/member/NLWang/index.htm

2003年非典期间，北京有色金属研究院超导研究部的研究员段镇忠一个人在实验室里做着实验，难得的清静让他的实验效率明显提高。有“超导”研究背景的他，利用量子力学第一性原理计算出磷酸亚铁锂的结构性质，并引入氧空位改变材料原子之间的宽度(类似芯片工业做的事情)。这些应用基本原理完成的实验，却意义重大。段镇忠制备的磷酸亚铁锂的导电率明显提高，实验室电容量达到每克160毫安时，文献上推算的理论值也不过是170。而后来业界流行走加拿大人申请专利的碳包裹路线，虽然也可制备出导电率较高的磷酸亚铁锂，但由此带来一系列新问题会使制备工艺复杂化，而段镇忠引入氧空位的方法则便于简化工业化生产的流程，也就能保证产出的材料质量更稳定，同时规避了国外专利保护的风险。



    有关半导体硅(Si)表面结构及锗(Ge)在Si表面上生长的研究一直是当今科技研究的热点课题。最近，物理所高鸿钧的研究小组利用室温超高真空扫描隧道技术(UHV-STM)对Si(111)7×7表面结构和Ge在Si(111)7×7上的初期生长进行了深入系统的研究，取得了突破性进展。
　　他们通过改进STM针尖，在国际上首次利用室温UHV-STM同时清晰地分辨出Si(111)7×7单胞中的所有6个rest atom 和12个adatom，并且rest atom的亮度与无层错半单胞内中心adatom的亮度相同。他们又与美国再生能源国家实验室的张绳百博士合作建立了理论模型，并运用第一性原理进行了计算，计算所得到的图像和STM实验结果完全符合。同时，计算结果还表明，该高分辨STM图像的获得与STM针尖曲率半径和扫描偏压有关。
　　这一成果的意义有两个方面：一是它显示了自STM发明20年以来最高分辨的Si(111)7×7的STM图像；另一方面，它告诉人们通过对STM针尖的进一步修饰改进，可以获得表面纳米结构中更加精细的电子结构信息，这对纳米科学和表面科学领域具有十分重要的意义。
　　对Ge在Si(111)7×7上的初期生长STM研究结果表明：初期吸附时，单个的Ge原子位于Si(111)7×7表面的adatom位置，并优先取代有层错半单胞内角adatom的位置，STM图像中Ge原子所在位置的起伏度远远小于它的共价半径，证明存在Ge替代Si的吸附机制。
　　该实验结果与第一性原理计算结果完全符合，解决了20多年来Ge在Si(111)7×7表面上初期吸附位置在理论和实验上一直悬而未决的问题。该项工作对Ge/Si半导体体系生长的理解与认识，以及对该体系的结构生长与特性控制具有重要意义。



    在MgO单晶势垒磁性隧道结中发现的室温高隧穿磁电阻现象,是近些年自旋电子学以及磁性隧道结磁电阻材料研究中的又一重大突破。本文主要评述和介绍2001年以来MgO单晶势垒磁性隧道结第一性原理计算和实验上的重要进展,以及介绍利用Layer-KKR第一性原理计算方法研究的Fe(001)/MgO/Fe、Fe(001)/FeO/MgO/Fe、Fe(001)/Mg/MgO/Fe、Fe(001)/Co/MgO/Co/Fe和Fe(001)/MgO/Fe/MgO/Fe等基于单晶MgO(001)单势垒及双势垒磁性隧道结材料的电子结构和自旋相关输运性质研究的最新进展。这些第一性原理定量计算的结果,不仅从物理上增强了对MgO单晶势垒磁性隧道结的电子结构和自旋相关输运特性的了解,而且对于研究新型室温磁电阻隧道结材料及其在自旋电子学器件中的广泛应用,具有一定的参考价值。

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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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