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y1ding

铁杆木虫 (著名写手)

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小木虫(金币+0.5):给个红包,谢谢回帖交流
cenwanglai(金币+10):谢谢! 2010-06-15 09:15:33
【老师姓名】(必填):戴 希
【主页地址】:(必填)http://cqss.iphy.ac.cn/cv/XDai.htm
【目前单位】(选填)中国科学院物理研究所量子模拟科学中心
【发表文章】(选填)X. Dai and F.C. Zhang,
"Light Induced Hall effect in semiconductors with spin-orbit coupling",
cond-mat/0605159, (2006).
 

Jian Li, Xi Dai, Shun-Qing Shen and Fu-Chun Zhang,
"Trans-verse electric current induced by optically injected spin current in cross-shaped InGaAs/InAlAs system",
APPLIED PHYSICS LETTERS 88,162105, (2006)
 

X. Dai, Z. Fang, Y. Yao and F.C. Zhang,
"Resonant intrinsic spin Hall effect in p-type GaAs quantum well structure",
Phys. Rev. Lett 96,086802 (2006) .
 

H. T. He, C. L. Yang, W. K. Ge, J. N. Wang, X. Dai, Y. Q.Wang,
"Resistivity minima and Kondo effect in Ferromagnetic GaMnAs films",
App. Phys. Lett. 87, 162506 (2005)
 

X. Dai and T.K. Ng,
"Quantum coherence in a model of strongly correlated quantum dots"
Phys. Rev. B 72, 085310 (2005)
 

X. Dai, K. Haule, and G. Kotliar,
"Strong-coupling solver for the quantum impurity model",
Phys. Rev. B 72, 045111 (2005)
 

X. Dai, M. Ma, and F.C. Zhang,
"Theory for supersolid 4He: Vacancy condensation facilitated by a low-energy bound state of a vacancy and an interstitial",
Phys. Rev. B 72, 132504 (2005)
 

V. Drchal, V. Janis, J. Kudrnovsky, V. S. Oudovenko, X. Dai, K. Haule, G. Kotliar,
"Dynamical correlations in multiorbital Hubbard models: Fluctuation-exchange approximations",
J. Phys.: Condens. Matter 17, 61-74 (2005)
 

S.-C. Wang, H.-B. Yang, A. K. P. Sekharan, H. Ding, J. R.Engelbrecht, X. Dai, Z. Wang, A.Kaminski, T. Valla, T. Kidd, A. V. Fedorov, and P. D. Johnson,
"Quasiparticle Line Shape of Sr2RuO4 and Its Relation to Anisotropic Transport",
Phys. Rev. Lett. 92, 137002 (2004)
 

X. Dai, S. Y. Savrasov, G. Kotliar, A. Miglori, H. Ledbetter and E. Abrahams,
" Calculated phonon spectra of plutonium at high temperatures"
SCIENCE 300 (5621): 953-955 MAY 9 (2003)
 

Xi Dai and Zi-Qiang Wang,
"Spectral Properties of a Quantum Impurity in d-Wave Superconductors",
Phys. Rev. B 67 (18): Art. No. 180507 MAY 1 (2003)
 

Xi Dai, Tao Xiang, Tai-kai Ng and Zhao-bin Su,
"Probing the superconducting phase fluctuations from the current noise spectrum",
Phys. Rev. Lett. Vol. 85, 3009 (2000).
 

Xi Dai, Yue Yu, Tao Xiang and Zhao-bin Su,
"Pseudogap phase in the U(1) gauge theory with incoherent spin on pairs."
Phys.Rev. B 61, 8683 (2000).
 

Xi Dai, Bin Chen, Zhao-Bin Su.
"Effective theory of the hole-doped spin-1 chain."
Phys. Rev. B 59, 11801 (1999).
 

Jizhong Lou, Xi Dai, Shaojin Qin, Zhaobin Su and Lu Yu,
"Heisenberg spin-1 chain in a staggered magnetic field",
Phys. Rev. B 60, 52 (1999).
 

CongjunWu, Bin Chen, Xi Dai, Yue Yu, Zhao-Bin Su.
"Schwinger-boson mean-field theory of the Heisenberg ferrimagnetic spin chain."
Phys. Rev. B 60, 1057 (1999).
 

Xi Dai and Zhao-Bin Su,
"Fermi Surface Evolution, Pseudo-gap and Staggered Gauge Field Fluctuations in Underdoped Cuprates",
Phys. Rev. Lett. Vol.81, 2136 (1998).
 

Xi Dai and Zhao-bin Su,
"A mean field theory for the spin ladder system",
Phys. Rev. B 57, 964 (1998).
 

Yue Yu, Zhao-bin Su and Xi Dai,
"Effective mass of composite fermions and fermionic Chern-Simons theory in the temporal gauge",
Phys. Rev. B 57, 9897 (1998)

Xi Dai, Zho-bin Su and Lu Yu,
"The Fermi surface of under-doped superconducting cuprates",
Phys. Rev. B 56, 5583 (1997).
 

Xi Dai, Zhao-bin Su and Lu Yu,
"The Fermi surface of un-derdoped superconducting cuprates",
Physica C, Vol.282-287,1669 (1997).
 

Xi Dai and Ang Chen,
"The soft mode behaviour and elec-tron correlation effect in the pseudo Jahn-Teller system",
Ferroelectrics, vol.174, 277 (1995)
 

Ang Chen, Yu Zhi, Yahua Bao, Xi Dai, Qin Jiang.
"A studyof the BaTiO/sub 3/-YBa/sub 2/Cu/sub 3/O/sub 6+ delta/ ceramic composite system."
Journal of Physics-Condensed Matter, vol.6, 3553 (1994).
11楼2010-06-14 22:46:08
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valenhou001

至尊木虫 (著名写手)

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小木虫(金币+0.5):给个红包,谢谢回帖交流
zzy870720z(金币+10):如果专家有时间,请按1楼格式发帖,谢谢合作,呵呵,先给10个金币 2010-06-15 12:57:26
wuli8(金币+40):感谢hou老师 2010-06-15 13:09:21
引用回帖:
Originally posted by wuli8 at 2010-06-14 16:42:03:
目前做第一性原理方面牛人很多。
为了方便交流他们很多人都有自己的主页,但是这些主页很分散不好找。所以我们在此征集这方面的主页以方便大家。这也是给这些老师做免费广告的机会(提高引用 ...

世界上做第一原理计算(方法)的几个牛组,从这些组出来的博士生、博士后、访问学者现在好多都在第一原理计算领域的开垦了自己的一小块田地。这些组不论是对推动方法的发展、应用等以及培养第一原理计算方法的新人都很突出的贡献。

1. The Cohen Research Group & The Louie Research Group
http://tiger.berkeley.edu/

2.  Arthur Freeman
http://www.physics.northwestern. ... pages/afreeman.html

3.  Ole Krogh Andersen
Theory group of Max-Planck-Institut für Festkörperforschung
http://www.fkf.mpg.de/en/fr_theory.html

4.  Matthias Scheffler
http://www.fhi-berlin.mpg.de/th/ ... apper&Itemid=57

5. Theory of Condensed Matter group, Cavendish Laboratory in Cambridge
http://www.tcm.phy.cam.ac.uk/~mcp1/

6. The Condensed Matter Theory Sector of SISSA & CMSP Group of ICTP
http://www.sissa.it/cm/
http://portal.ictp.it/cmsp/

7. Center for Atomic-scale Materials Design, Technical University of Denmark
http://www.camd.dtu.dk/English.aspx

8. Kiyoyuki TERAKURA
http://staff.aist.go.jp/k-terakura/Eng3terakuraHP.htm

9. John Joannopoulos
http://ab-initio.mit.edu/people.html

10. Alex Zunger
http://www.nrel.gov/research_fellows/zunger.html

[ Last edited by valenhou001 on 2010-6-15 at 10:53 ]
12楼2010-06-15 10:50:03
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皮耗子

至尊木虫 (著名写手)

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
wuli8(金币+10):感谢分享 2010-06-15 13:06:43
【老师姓名】:王彪
【主页地址】:http://spe.sysu.edu.cn/spe/wangbiao/Index.html
【目前单位】:中山大学物理科学与工程技术学院院长
【发表文章】: 08 年以后的
2009

1.
H. She, B. Wang, "Finite element analysis of conical, dome and truncated InAs quantum dots with consideration of surface effects," Semiconductor Science and Technology 24 (2), 4(2009).  
2. X. Lu, B. Wang, Y. Zheng, and E. Ryba, "Phenomenological theory of 1-3 type multiferroic composite thin film: thickness effect," Journal of Physics D-Applied Physics 42 (1), 9(2009).  
3. C. L. Li, B. Wang, Y. S. Li, and R. Wang, "First-principles study of electronic structure, mechanical and optical properties of V4AlC3," Journal of Physics D-Applied Physics 42 (6), 5 (2009).  
 
 
2008
1. Z. G. Zhou and B. Wang, "An interface crack between two dissimilar functionally graded piezoelectric/piezomagnetic material half infinite planes subjected to the harmonic anti-plane shear stress waves," International Journal of Applied Electromagnetics and Mechanics 27 (1-2), 117-132 (2008).  
2. W. Zhou, B. Wang, W. Yuan, F. R. Ling, D. C. Ma, and Y. R. Ne, "Photorefractive properties of double-doped Hf : Ce : LINBO3 crystals, " Microwave and Optical Technology Letters 50 (9), 2481-2481 (2008).  
3. Y. Zheng, C. H. Woo, and B. Wang, "Surface tension and size effect in ferroelectric nanotubes," Journal of Physics-Condensed Matter 20 (13), 9 (2008).  
4. Y. Zheng, C. H. Woo, and B. Wang, "Pulse-Loaded Ferroelectric Nanowire as an Alternating Current Source," Nano Letters 8 (10), 3131-3136 (2008).  
5. Y. Zheng, B. Wang, and C. H. Woo, "Piezoelectric bending response and switching behavior of ferroelectric/paraelectric bilayers," Acta Materialia 56 (3), 479-488 (2008).  
6. B. H. Tong, Q. B. Mei, S. J. Wang, Y. Fang, Y. Z. Meng, and B. Wang, "Nearly 100% internal phosphorescence efficiency in a polymer light-emitting diode using a new iridium complex phosphor," Journal of Materials Chemistry 18 (14), 1636-1639 (2008).   
7. D. D. Teng, B. Wang, W. Yuan, F. L. Fu, and T. Geng, "Effect of the parameters on diffraction efficiency after thermal fixing for reflection geometry hologram storage in LiNbO3 : Fe," Optik 119 (5), 203-208 (2008).  
8. D. Ma, B. Wang, R. Wang, Y. Wei, H. C. Liu, and H. Wang, "Growth and optical properties of Zn : Ce : Cu : LiNbO3 single crystals," Solid-State Electronics 52 (5), 644-648 (2008).  
9. X. Luo and B. Wang, "First-principles study of the electronic and optical properties in rhombohedral LaAlO3," Journal of Applied Physics 104 (5), 6 (2008).  
10. X. Luo and B. Wang, "Structural and elastic properties of LaAlO3 from first-principles calculations," Journal of Applied Physics 104 (7), 7 (2008).  
11. X. Y. Lu, B. Wang, Y. Zheng, Y. L. Liu, and C. L. Li, "Magnetic control of dielectric properties of Ba0.6Sr0.4TiO3 in a trilayer system," Journal of Physics D-Applied Physics 41 (9), 4 (2008).  
12. X. Lu, B. Wang, Y. Zheng, and C. L. Li, "Adjustable ferroelectric properties in paraelectric/ferroelectric/paraelectric trilayers," Journal of Physics D-Applied Physics 41 (3), 5 (2008).  
13. F. R. Ling, Z. H. He, J. Q. Yao, B. Wang, and S. J. Jiang, "Structure and optical damage resistance of near-stoichiometric Zn : Fe : LiNbO3 crystals," Optics and Laser Technology 40 (7), 941-945 (2008).  
14. Q. K. Li, B. Wang, C. H. Woo, H. Wang, Z. Y. Zhu, and R. Wang, "Origin of unexpected magnetism in Cu-doped TiO2," Epl 81 (1), 4 (2008).  
15. C. L. Li, B. Wang, R. Wang, H. Wang, and Z. Y. Zhu, "First-principles study of the electronic and optical properties of lanthanide bromide," Thin Solid Films 516 (21), 7894-7898 (2008).  
16. C. L. Li, B. Wang, R. Wang, H. Wang, and X. Y. Lu, "First-principles study of structural, elastic, electronic, and optical properties of orthorhombic BiGaO3," Computational Materials Science 42 (4), 614-618 (2008).  
17. C. L. Li, B. Wang, R. Wang, H. Wang, and X. Y. Lu, "First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3," Physica B-Condensed Matter 403 (4), 539-543 (2008).
13楼2010-06-15 11:01:11
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皮耗子

至尊木虫 (著名写手)

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小木虫(金币+0.5):给个红包,谢谢回帖交流
zzy870720z:请楼主群人一下刘兴军教授的工作方向,好像是实验的老师吧,这里主要征集第一性原理的教授资料,呵呵,还是谢谢分享 2010-06-15 12:40:56
wuli8(金币+5):尽管刘兴军教授是以做实验为主,还是感谢分享 2010-06-15 13:08:58
【老师姓名】:刘兴军
【主页地址】:http://mse.xmu.edu.cn/faculty/lxj/lxj.htm
【目前单位】:厦门大学材料学院院长
【发表文章】: http://mse.xmu.edu.cn/faculty/lxj/lxj.htm
14楼2010-06-15 11:05:05
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zzy870720z

荣誉版主 (文坛精英)

优秀版主优秀版主优秀版主优秀版主

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小木虫(金币+0.5):给个红包,谢谢回帖交流
wuli8(金币+10):感谢 2010-06-15 13:23:31
【老师姓名】:龚新高
【主页地址】:http://www.physics.fudan.edu.cn/tps/people/xggong/xggong.php
【目前单位】:复旦大学
【发表文章】:
ShiYou Chen,X.G. Gong,A. Walsh,S.H. Wei,Crystal and electronic band structure of Cu2ZnSnX4(X=S and Se)photovoltaic absorbers:First-principles insights,Applied Physics Letters,94(4):Art.No. 041903 Jan. 26 2009

Shiyou Chen,X.G. Gong,and Su-Huai Wei,Superhard pseudocubic BC2N superlattices,Physical Review Letters,98,015502(2007)

J.X. Cao,X.G. Gong,J.X. Zhou,R.Q. Wu,Sharp corners in the cross section of ultrathin Si Nanowires,Physical Review letters,97(13),136015(2006)

Q. Li,K.M. Koo,W.M. Lau,P.F. Lee,J.Y. Dai,Z.F. Hou,X.G. Gong,Effects of Al addition on the native defects in hafnia,Applied Physics Letters 88(18),182903(2006)

Y.H. Li,X.G. Gong,Su-Huai Wei, Ab initio calculation of hydrostatic absolute deformation potential of semiconductors,Applied Physical Letters 88(4),042104(2006)

L. Huang,F. Liu,G.H. Lu,X.G. Gong,Surface mobility difference between Si and Ge and its effect on growth of SiGe alloy films and islands,Physical Review Letters 96(1),016103(2006)

X.H. Zhang,Z.F. Liu,X.G. Gong,Comment on Collapse of single-wall carbon nanotubes is diameter dependent" Physical Review Letters 93(14),149601(2004)
博学、审问、慎思、明辨、笃学
15楼2010-06-15 13:16:45
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zzy870720z

荣誉版主 (文坛精英)

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小木虫(金币+0.5):给个红包,谢谢回帖交流
wuli8(金币+10):感谢分享 2010-06-15 13:45:31
【老师姓名】:杨金龙
【主页地址】:http://staff.ustc.edu.cn/~jlyang/
【目前单位】:中国科学技术大学、合肥微尺度物质科学国家实验室
【发表文章】:http://staff.ustc.edu.cn/~jlyang/
博学、审问、慎思、明辨、笃学
16楼2010-06-15 13:26:10
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皮耗子

至尊木虫 (著名写手)

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
wuli8(金币+10):感谢分享 2010-06-15 13:45:42
【老师姓名】:王楠林
【主页地址】:http://sourcedb.cas.cn/sourcedb_ ... 090703_1911447.html
【目前单位】:中国科学院物理研究所
【发表文章】:王楠林研究员领导的EX1组早在上述26 K超导体发现之前就已经工作在Fe基超导系统。Hosono小组06年和07年关于LaOFeP和LaONiP超导电性的两篇文章分别发表在化学杂志,并不为超导领域研究工作者广泛所知,但受到陈根富副研究员的注意。2007年10月陈根富博士由德国回国加入王楠林领导的研究小组,他们讨论过这两篇文章之后决定生长晶体,以研究其物理性质。由于不希望与已经报道的组分完全相同,他们用同族的As取代P。2007年12月初陈根富开始LaOFeAs晶体生长。之后多次得到片状晶体,后来证实为FeAs,也得到部分LaAs,而不是期望的LaOFeAs。但这些工作的积累为后来的快速进展打下了基础。2008年2月下旬,当得知F-掺杂LaOFeAs多晶体在26K超导后,该小组的雒建林、陈根富等主要研究人员和全组研究力量都投入到新Fe基超导体材料合成和性质研究之中。他们立即改为合成多晶样品,并很快得到Tc超过20K的LaO0.9F0.1-xFeAs超导样品,之后迅速测量了新超导样品的物理性质,包括发现很高的上临界场,用红外光谱测定超导能隙大小,用Hall效应测量确立很低浓度的电子型载流子等。这是在日本小组的突破之后,在国际上开展的第一项物理研究工作。他们在3月2号向“Phys. Rev. Lett.”投稿该项工作,3月3号把该项工作张贴在物理学家广泛关注的arXiv.org网站,这也是该网站关于Fe基超导体的第一篇文章。该文章现已被“Phys. Rev. Lett.”接受发表(in-press),详细内容见arXiv:0803.0128。
    之后该研究组对不同F含量的LaO1-xFxFeAs进行了系统研究,他们与物理所方忠课题组合作从比热、磁电阻、光电导谱测量和第一性原理计算首次提出LaOFaAs母体具有自旋密度波不稳定性,指出超导和自旋密度波不稳定性相互竞争,并预言了自旋密度波状态下的条纹反铁磁序磁结构。该项工作于3月24日张贴在arXiv:0803.3426,现已发表在“Europhys. Lett.”(83,27006,2008)。之后该研究组与美国戴鹏程小组合作进行中子衍射实验,证实了母体的反铁磁自旋密度波基态和理论预言的基态磁结构。另外发现电阻发生显著下降温度附近晶体结构具有微弱畸变,而长程磁有序在稍低温度形成。该文4月4日张贴在arXiv:0804.0795,已发表在“Nature”(453,899,2008)。
17楼2010-06-15 13:29:47
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皮耗子

至尊木虫 (著名写手)

★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
wuli8(金币+1):感谢 2010-06-15 13:45:55
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。

[ Last edited by wuli8 on 2010-6-15 at 13:40 ]
18楼2010-06-15 13:32:29
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wuli8(金币+10):感谢分享 2010-06-15 13:46:10
【老师姓名】:吕广宏
【主页地址】:http://compuphys.buaa.edu.cn/n208c67.aspx
【目前单位】:北京航空航天大学理学院物理系
【发表文章】:http://compuphys.buaa.edu.cn/c69.aspx
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19楼2010-06-15 13:39:24
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wuli8(金币+10):感谢分享 2010-06-15 13:48:20
【老师姓名】:赵明文
【主页地址】:http://www.phym.sdu.edu.cn/staff/staff.php?id=48
【目前单位】:山东大学物理系
【发表文章】:
1. Covalent-adsorption induced magnetism in graphene, Weifeng Li, Mingwen Zhao*, Yueyuan Xia, Ruiqin Zhang and Yuguang Mu, J. Mater. Chem. 19, 9274 (2009).
2. Energetic Minimum Structures of Imogolite Nanotubes: A First-Principles Prediction, Mingwen Zhao*, Yueyuan Xia, Liangmo Mei, J. Phys. Chem. C 113, 14834 (2009).
3. Layered Titanium Oxide Nanosheet and Ultrathin Nanotubes: A First-Principles Prediction,Tao He, Mingwen Zhao*, Xuejuan Zhang, Hongyu Zhang, Zhenhai Wang, Zexiao Xi, Xiangdong Liu, Shishen Yan, Yueyuan Xia, and Liangmo Mei, J. Phys. Chem. C 113, 13610 (2009).
4. Orientation-Dependent Stability and Quantum-Confinement Effects of Silicon Carbide Nanowires, Zhenhai Wang, Mingwen Zhao*, Tao He, Hongyu Zhang, Xuejuan Zhang, Zexiao Xi, Shishen Yan, Xiangdong Liu, and Yueyuan Xia, J. Phys. Chem. C 113, 12731 (2009)
5. First-Principles Study of Faceted Single-Crystalline Silicon Carbide Nanowires and Nanotubes, Zhenhai Wang, Mingwen Zhao*, Tao He, Xuejuan Zhang, Zexiao Xi, Shishen Yan, Xiangdong Liu and Yueyuan Xia, J. Phys. Chem. C 113, 856 (2009).
6. Tunable Magnetism in Carbon Ion-Implanted Highly Oriented Pyrolytic Graphite, Huihao Xia*, Weifeng Li, You Song, Xinmei Yang , Xiangdong Liu, Mingwen Zhao*, Yueyuan Xia, Chen Song, Tian-Wei Wang,Dezhang Zhu, Jinlong Gong, and Zhiyuan Zhu, Adv. Mater. 20, 4679 (2008)
7. Ab Initio Calculations on the Magnetic Properties of Hydrogenated Boron Nitride Nanotubes, Feng Li, Zhonghua Zhu, Mingwen Zhao, and Yueyuan Xia, J. Phys. Chem. C, 112, 16231(2008).
8. Theoretical Models of Silica Nanorings: First-Principles Calculations, Zexiao Xi, Mingwen Zhao,* Ruiqin Zhang, Shishen Yan, Tao He, Weifeng Li, Xuejuan Zhang, Xiaohang Lin, Zhenhai Wang, Xiangdong Liu, and Yueyuan Xia, J. Phys. Chem. C 112 , 17071(2008).
9. First-principles study of ZnS nanostructures: nanotubes, nanowires and nanosheets, Xuejuan Zhang, Mingwen Zhao*, Shishen Yan, Tao He, Weifeng Li, Xiaohang Lin, Zexiao Xi, Zhenhai Wang, Xiangdong Liu and Yueyuan Xia, Nanotechnology 19, 305708 (2008)
10. From pure C60 to silicon carbon fullerene-based nanotube: An ab initio study, Jiling Li, Yueyuan Xia, Mingwen Zhao, Xiangdong Liu, Chen Song, Lijuan Li, and Feng Li, J. Chem. Phys. 128, 154719 (2008)
11. The electronic structure of a single-walled aluminosilicate nanotubes, Lijuan Li, Yueyuan Xia, Mingwen Zhao, Chen Song, Jiling Li and Xiangdong Liu, Nanotechnology 19,175702(2008).
12. First-principles study of Co-doped single-walled silicon nanotubes, Tao He, Mingwen Zhao*,Weifeng Li, Xiaohang Lin, Xuejuan Zhang, Xiangdong Liu, Yueyuan Xia and Liangmo Mei, Nanotechnology 19 205707 (2008).
13. Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations, LijuanLi, Mingwen Zhao*, Xuejuan Zhang, Zhonghua Zhu, Feng Li, Jiling Li, Chen Song, Xiangdong Liu, Yueyuan Xia, J. Phys. Chem. C.112, 3509-3514 (2008)
14. Geometric and Electronic Structures of Hydrogen-Stabilized Silicon Nitride Nanosheets and Nanotubes, Tao He, Mingwen Zhao*, Weifeng Li, Chen Song, Xianghang Lin, Xiangdong Liu, Yueyuan Xia, and Liangmo Mei, , J. Phys. Chem. C.111, 16840 (2007).
15. First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings, Mingwen Zhao*, Z. H. Zhu, J. D. Gale, Yueyuan Xia, and G. Q. Lu, J. Phys. Chem. C 111, 9652 (2007).
16. Stabilizing Zigzag Single-Walled Silicon Nanotubes and Tailoring the Electronic Structures by Oxygen Atoms: First-Principles Studies, Mingwen Zhao*, John Zhonghua Zhu, Yueyuan Xia, Max Lu, J. Phys. Chem. C 111, 2942 (2007).
17. Faceted Silicon Nanotubes: Structure, Energetic and Passivation effects, Mingwen Zhao*, R. Q. Zhang, Yueyuan Xia, Chen Song, and S. -T. Lee, J. Phys. Chem. C 111, 1234 (2007)
18. Silver-filled single-walled carbon nanotubes: Atomic and electronic structures from first-principles calculations, Weifeng Li, Mingwen Zhao*, Yueyuan Xia , Tao He, Chen Song, Xiaohang Lin, Xiangdong Liu, Liangmio Mei , Phys. Rev. B 74, 195421 (2006).
19. Tuning the electronic structures of semiconducting SiC nanotubes by N and NHx (x=1,2) groups ,Tao He, Mingwen Zhao, Yueyuan Xia , Weifeng Li,, Chen Song, Xiaohang Lin, Xiangdong Liu, Liangmio Mei , J. Chem. Phys. 125, 194710 (2006).
20. Structural characterization of fully coordinated ultrathin silica nanotubes by first-principles calculations, Mingwen Zhao, R. Q. Zhang, S. T. Lee, Phys. Rev. B 73, 195412 (2006).
21. First-principles calculations of AlN nanowires and nanotubes: Atomic structures, energetics, and surface states , Mingwen Zhao, Yueyuan Xia, Xiangdong Liu, Zhenyu Tan, Boda Huang, Chen Song, Liangmo Mei, J. Phys. Chem. B 110, 8764 (2006).
22. Self-assembly of base-functionalized carbon nanotubes, Chen Song, Yueyuan Xia, Mingwen Zhao, Xiangdong Liu, Boda Huang, Feng Li, Yanju Ji, Phys. Rev. B 72, 165430 (2005).
23. Manipulating the electronic structures of silicon carbide nanotubes by selected hydrogenation, Mingwen Zhao, Yueyuan Xia, R. Q. Zhang, S. T. Lee, J. Chem. Phys. 122, 214707 (2005).
24. Diffusion and condensation of lithium atoms in single-walled carbon nanotubes, Mingwen Zhao, Yuayuan Xia, Liangmo Mei, Phys. Rev. B 71, 165413 (2005)
25. Enhancement of hydrogen physisorption on single-walled carbon nanotubes resulting from defects created by carbon bombardment, Yueyuan Xia, John Zhonghua Zhu, Mingwen Zhao, Feng Li, Boda Huang, Yanju Ji, Xiangdong Liu, Zhenyu Tan, Chen Song, Yanyan Yin, Phys. Rev. B 71, 075412 (2005).
26. Strain energy and electronic structures of silicon carbide nanotubes: Density functional calculations, Mingwen Zhao, Yueyuan Xia, Feng Li, R. Q. Zhang, S. T. Lee, Phys. Rev. B 71, 085312 (2005).
27. Distribution patterns and controllable transport of water inside and outside charged single-walled carbon nanotubes, Boda Huang, Yueyuan Xia, Mingwen Zhao, Feng Li, Xiangdong Liu, Yanju Ji, Chen Song, J .Chem. Phys. 122, 084708 (2005).
28. Stable tetrahedral structure of the silica cluster (SiO2)(10), M. W. Zhao, R. Q. Zhang, S. T. Lee, Phys. Rev. B 70, 205404 (2004).
29. Two- and three-membered-ring hybrid structures of silica nanoclusters, Dongju Zhang, Mingwen Zhao, R. Q. Zhang, J. Phys. Chem. B 108, 18451 (2004).
30. CSilicon monoxide clusters: The favorable precursors for forming silicon nanostructures, R.Q. Zhang, M.W. Zhao, S. T. Lee, Phys. Rev. Lett. 93, 095503 (2004).
31. Chemical reactivity of single-walled carbon nanotubes to amidogen from density functional calculations, Mingwen Zhao, Yueyuan Xia, J. P. Lewis, Liangmo Mei, J. Phys. Chem. B 108, 9599 (2004)
32. Stable and extendable cage containing nanosize silica clusters based on three-membered rings, M. W. Zhao, R. Q. Zhang, S. T. Lee, Phys. Rev. B 69, 153403 (2004)
33. Selectable functionalization of single-walled carbon nanotubes resulting from CHn (n=1-3) adsorption, Feng Li, Yueyuan Xia, Mingwen Zhao, Xiangdong Liu, Boda Huang, Zhenyu Tan, Yanju Ji , Phys. Rev. B 69, 165415 (2004).
34. Recombination and exchange reactions of hydrogen and dihydrogen molecular condensation in single-walled carbon nanotubes, Yueyuan Xia, Mingwen Zhao, Feng Li, Boda Huang, Zhenyu Tan, Xiangdong Liu, Yanju Ji, Liangmo Mei , J. Phys. Chem. B 108, 4711 (2004).
35. Stability and electronic structure of AlN nanotubes, Mingwen Zhao, Yueyuan Xia, Dongju Zhang, Liangmo Mei, Phys. Rev. B 68, 235415 (2003).
36. Condensation and phase transition of hydrogen molecules confined in single-walled carbon nanotubes, Yueyuan Xia, Mingwen Zhao, Yuchen Ma, Xiangdong Liu, Minju Ying, Liangmo Mei, Phys. Rev. B 67, 115117 (2003).
37. Exohedral and endohedral adsorption of nitrogen on the sidewall of single-walled carbon nanotubes, Mingwen Zhao, Yueyuan Xia, Yuchen Ma, Minju Ying, Xiangdong Liu, Liangmo Mei, Phys. Rev. B 66, 155403 (2002).
38. Tensile strength of single-walled carbon nanotubes with defects under hydrostatic pressure, Yueyuan Xia, Mingwen Zhao, Yuchen Ma, Minju Ying, Xiangdong Liu, Pijun Liu, Liangmo Mei, Phys. Rev. B 65, 155415 (2002).
39. Hydrogen storage capacity in single-walled carbon nanotubes, Yuchen Ma, Yueyuan Xia, Mingwen Zhao, Minju Ying, Phys. Rev. B 65, 155430 (2002).
40. Effective hydrogen storage in single-wall carbon nanotubes, Yuchen Ma, Yueyuan Xia, Mingwen Zhao, Rujin Wang, Liangmo Me, , Phys. Rev. B 63, 115422 (2001).
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20楼2010-06-15 13:44:53
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