【10676011】高压致密固体中电子激发态行为的第一性原理研究国家自然基金项目

高压致密固体中电子激发态行为的第一性原理研究

项目批准号： 10676011

批准年份： 2006

学科分类： A31.NSFC-中物院联合基金

项目负责人：马琰铭

资助类别：联合基金项目

负责人职称：教授

依托单位：吉林大学

资助金额： 30万元

关键词：硼;碳;X-射线发射谱;氮体系;高压;X-射线吸收精细结构;电子

起止时间： 2007-01-01到2009-12-31

中英文摘要
结题摘要
结题报告
项目成果
项目参与人

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序号	标题	类型	作者
1	Phase-transition mechanism of h-BN -> w-BN from first principles	期刊论文	Li, Quan\|Ma, Yanming\|Wang, Hongbo\|Zou, Guangtian\|Cui, Tian\|
2	First-principles study of the pressure-induced rutile-CaCl2 phase transition in MgF2	期刊论文	Wang, Yanchao\|Cui, Tian\|Ma, Yanming\|Zou, Guangtian\|Zhang, Lijun\|
3	Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations	期刊论文	Ma, Yanming\|Glass, Colin W.\|Oganov, Artem R.\|
4	Origin of the High Thermoelectric Performance in Si Nanowires: A First-Principle Study	期刊论文	Chen, Xin\|Ma, Yanming\|Cui, Tian\|Zou, Guangtian\|Wang, Yanchao\|
5	Peierls transition in sodium under high pressure: a first-principles study	期刊论文	Bao, G.\|Liu, B. B.\|Ma, Y. M.\|Zhou, D. W.\|Cui, T.\|Zou, G. T.\|
6	Ab initio determination of crystal lattice constants and thermal expansion for germanium isotopes	期刊论文	Ma, Yanming\|Tse, John S.\|
7	Structural and dynamical properties of H2S under high pressure: ab initio molecular dynamics studies	期刊论文	Zou, Guangtian\|He, Zhi\|Liu, Bingbing\|Ma, Yanming\|Wang, Liancheng\|Cui, Tian\|
8	Superconductivity in high-pressure solids	期刊论文	Ma, Yanming\|Tse, John S.\|Yao, Yansun\|
9	Influence of pressure and impurity hydrogen on the elastic property of metal lithium	期刊论文	Liu Bing-Bing\|Ma Yan-Ming\|Liu Zhi-Ming\|Cui Tian\|Chen Chang-Bo\|Zou Guang-Tian\|
10	Electronic and optical properties of orthorhombic and hexagonal phases of CsMgH3: First-principles calculations	期刊论文	An, Peng\|Li, Yan\|Wang, Hui\|Cui, Tian\|Ma, Yanming\|Zou, Guangtian\|Li, Yinwei\|Xu, Ying\|
11	Phonon and elastic instabilities in rocksalt alkali hydrides under pressure: First-principles study	期刊论文	Ma, Yanming\|He, Zhi\|Zhang, Jingyun\|Cui, Tian\|Zhang, Lijun\|Li, Yan\|Zou, Guangtian\|
12	High pressure polymorph of MgTe predicted by first principles	期刊论文	Yan, Yumei\|Cui, Tian\|Zou, Guangtian\|Ma, Yanming\|Li, Yan\|
13	Origin of hardness in WB4 and its implications for ReB4, TaB4, MoB4, TcB4, and OsB4	期刊论文	Li, Yinwei\|Wang, Mei\|Cui, Tian\|Ma, Yanming\|Zou, Guangtian\|
14	Structural Phase Transformations of Mg3N2 at High Pressure: Experimental and Theoretical Studies	期刊论文	Li, Yinwei\|Chen, Xiaohui\|Li, Fangfei\|Li, Xiaodong\|Ma, Yanming\|Lei, Weiwei\|Hao, Jian\|Liu, Jing\|Zhou, Qiang\|Cui, Qiliang\|Iiu, Dan\|Li, Min\|Zou, Guangtian\|
15	Superhard Monoclinic Polymorph of Carbon	期刊论文	Li, Quan\|Zou, Guangtian\|Wang, Hongbo\|Xu, Ying\|Oganov, Artem R.\|Mao, Ho-Kwang\|Ma, Yanming\|Wang, Hui\|Cui, Tian\|
16	Electronic and phonon instabilities in face-centered-cubic alkali metals under pressure studied using ab initio calculations	期刊论文	Tse, John S.\|Cui, Tian\|Xie, Yu\|He, Zhi\|Ma, Yanming\|Oganov, Artem R.\|Zou, Guangtian\|
17	High-pressure polymorphs of Li(2)BeH(4) predicted by first-principles calculations	期刊论文	Wang, Hui\|Wang, Yanchao\|Gao, Guoying\|Li, Quan\|Ma, Yanming\|
18	Nb_2H的电子结构和相互作用	期刊论文	崔田\|刘志明\|邹广田\|刘冰冰\|马琰铭\|
19	金属Nb中H的量子行为研究	期刊论文	刘志明\|何志\|刘冰冰\|崔田\|马琰铭\|邹广田\|
20	Ab initio simulation of core-hole effects on the X-ray absorption near edge structure of GaP	期刊论文	Li, Quan\|Zou, Guangtian\|Ma, Yanming\|Cui, Tian\|Xia, Yang\|Wang, Hongbo\|
21	High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm	期刊论文	Oganov, Artem R.\|Xie, Yu\|Ma, Yanming\|
22	Interactions in Nb2H and its electronic structure	期刊论文	Liu Bing-Bing\|Zou Guang-Tian\|Liu Zhi-Ming\|Cui Tian\|Ma Yan-Ming\|
23	Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe2VAl and Fe2VGa	期刊论文	Eriksson, O.\|Kanchana, V.\|Xie, Yu\|Vaitheeswaran, G.\|Svane, A.\|Ma, Yanming\|
24	Pressure induced metallization in the epsilon phase of solid oxygen by ab initio pseudopotential plane-wave calculations	期刊论文	Liu Yan-Hui\|Cui Tian\|Ma Yan-Ming\|Liu Zhi-Ming\|He Zhi\|Zou Guang-Tian\|Liu Bing-Bing\|Tian Fu-Bo\|
25	The influence of defects on the transport properties of AgSbPb18Te20 prepared at high pressure and high temperature	期刊论文	Zou, Guangtian\|Jiao, Hujun\|Zhu, Pinwen\|Chen, Haiyong\|Gao, Chunxiao\|Zhang, Lijun\|Wang, Yi\|Niu, Yingli\|Zhang, Tiechen\|Ma, Yanming\|Li, Yingai\|
26	First-principles prediction of high-pressure phase of CaC6	期刊论文	Ma Yan-Ming\|Cui Tian\|Zou Guang-Tian\|Liu Yan-Hui\|Li Yan\|Zhang Li-Jun\|
27	Absence of superconductivity in the high-pressure polymorph of MgB(2)	期刊论文	Oganov, Artem R.\|Ma, Yanming\|Wang, Yanchao\|
28	Electronic structures, lattice dynamics, and electron-phonon coupling of simple cubic Ca under pressure	期刊论文	Ma, Yanming\|Xie, Yu\|Gao, Guoying\|Zou, Guangtian\|Cui, Tian\|Zhang, Lijun\|
29	First-principles study of the lattice dynamics, thermodynamic properties and electron-phonon coupling of YB6	期刊论文	Ma, Yanming\|Xu, Ying\|Li, Yan\|Zhang, Lijun\|Cui, Tian\|Zou, Guangtian\|Xie, Yu\|Yu, Wen\|
30	锗烷(GeH_4)的高压超导相	期刊论文	高国英\|崔田\|邹广田\|马琰铭\|
31	Superconducting high-pressure phase of cesium iodide	期刊论文	Wang, Hui\|Zou, Guangtian\|Oganov, Artem R.\|Cui, Tian\|Ma, Yanming\|Tse, John S.\|Xu, Ying\|
32	First-Principles Studies on Properties of Boron-Related Impurities in c-BN	期刊论文	Liu Bing-Bing\|Tian Fu-Bo\|Zou Guang-Tian\|Wang Xiao-Li\|Ma Yan-Ming\|Cui Tian\|
33	Transparent dense sodium	期刊论文	Lyakhov, Andriy O.\|Prakapenka, Vitali\|Xie, Yu\|Ma, Yanming\|Eremets, Mikhail\|Trojan, Ivan\|Medvedev, Sergey\|Valle, Mario\|Oganov, Artem R.\|
34	CaCl2-type high-pressure phase of magnesium hydride predicted by ab initio phonon calculations	期刊论文	Cui, Tian\|Zhang, Lijun\|Wang, Yanchao\|Li, Yinwei\|Zou, Guangtian\|He, Zhi\|Li, Yan\|Ma, Yanming\|
35	Novel High Pressure Structures of Polymeric Nitrogen	期刊论文	Ma, Yanming\|Li, Zhenwei\|Kotakoski, Jani\|Xie, Yu\|Oganov, Artem R.\|
36	A new phase of solid iodine with different molecular covalent bonds	期刊论文	Zeng, Qifeng\|Liu, Bingbing\|Zou, Guangtian\|Cui, Tian\|Ma, Yanming\|San, Xiaojiao\|He, Zhi\|Mao, Ho-kwang\|Tian, Fubo\|
37	Ionic high-pressure form of elemental boron	期刊论文	Ma, Yanzhang\|Glass, Colin W.\|Chen, Jiuhua\|Liu, Zhenxian\|Kurakevych, Oleksandr O.\|Ma, Yanming\|Solozhenko, Vladimir L.\|Gatti, Carlo\|Oganov, Artem R.\|Yu, Tony\|
38	压力及杂质氢对金属锂弹性特性的影响	期刊论文	陈长波\|邹广田\|崔田\|刘冰冰\|刘志明\|马琰铭\|
39	High-Pressure Structural Transitions of Sc2O3 by X-ray Diffraction, Raman Spectra, and Ab Initio Calculations	期刊论文	Li, Yinwei\|Jin, Yunxia\|Lei, Weiwei\|Liu, Dedi\|Yu, Shidan\|Hao, Jian\|Chen, Xiaohui\|Zou, Guangtian\|Ma, Yanming\|Cui, Qiliang\|Liu, Dan\|
40	Phase transition and optical properties of solid oxygen under high pressure: A density functional theory study	期刊论文	Liu Yan-Hui\|Tian Fu-Bo\|Liu Bing-Bing\|Ma Yan-Ming\|Zou Guang-Tian\|He Zhi\|Cui Tian\|
41	Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure	期刊论文	Zou, Guangtian\|Wang, Yi\|Li, Quan\|Ma, Yanming\|Niu, Yingli\|Zhang, Lijun\|He, Zhi\|Cui, Tian\|
42	Theoretical calculations of phase transitions and optical properties of solid iodine under high pressures	期刊论文	Ma, Yanming\|Liu, Zhiming\|Zou, Guangtian\|Cui, Tian\|San, Xiaojiao\|Wang, Liancheng\|Liu, Bingbing\|
43	Superconducting high pressure phase of germane	期刊论文	Gao, Guoying\|Zou, Guangtian\|Oganov, Artem R.\|Bergara, Aitor\|Martinez-Canales, Miguel\|Iitaka, Toshiaki\|Ma, Yanming\|Cui, Tian\|
44	Spin-polarized electronic properties of NiHe0.25 under pressure	期刊论文	Liu Bing-Bing\|Liu Zhi-Ming\|Zou Guang-Tian\|San Xiao-Jiao\|Cui Tian\|Ma Yan-Ming\|
45	Tetragonal high-pressure phase of ZnO predicted from first principles	期刊论文	Li, Zhenwei\|Xu, Ying\|Cui, Tian\|Ma, Yanming\|Gao, Guoying\|
46	Rhombohedral superhard structure of BC2N	期刊论文	Oganov, Artem R.\|Ma, Yanming\|Li, Quan\|Zou, Guangtian\|Wang, Mei\|Cui, Tian\|
47	High-pressure phase transformations in CaH2	期刊论文	Li, Bing\|Li, Yan\|Zhang, Lijun\|Ma, Yanming\|Zou, Guangtian\|Cui, Tian\|Li, Yinwei\|
48	Twofold Coordinated Ground-State and Eightfold High-Pressure Phases of Heavy Transition Metal Nitrides MN2 (M = Os, Ir, Ru, and Rh)	期刊论文	Wang, Hui\|Zou, Guangtian\|Ma, Yanming\|Cui, Tian\|Li, Yinwei\|Li, Quan\|
49	Ab initio studies of solid bromine under high pressure	期刊论文	Cui, Tian\|Duan, Defang\|Liu, Zhiming\|Ma, Yanming\|Zou, Guangtian\|Liu, Yanhui\|Liu, Bingbing\|
50	高压下岩盐矿和单斜结构AgCl的电子行为	期刊论文	崔田\|牛英利\|王佐成\|邹广田\|张淼\|车立新\|李岩\|马琰铭\|
51	Electronic structure, phase stability, and hardness of the osmium borides, carbides, nitrides, and oxides: First-principles calculations	期刊论文	Zhang, Miao\|Cui, Tian\|Wang, Mei\|Zou, Guangtian\|Niu, Yingli\|Ma, Yanming\|
52	Effect of nonhydrostatic pressure on superconductivity of monatomic iodine: An ab initio study	期刊论文	Ma, Yanming\|Liu, Bingbing\|Zou, Guangtian\|Cui, Tian\|Duan, Defang\|Jin, Xilian\|
53	Ultra-incompressible phases of tungsten dinitride predicted from first principles	期刊论文	Xu, Ying\|Ma, Yanming\|Oganov, Artem R.\|Wang, Hui\|Cui, Tian\|Li, Quan\|Li, Yinwei\|
54	Quantum behavior of a hydrogen atom in metal Nb	期刊论文	He Zhi\|Zou Guang-Tian\|Cui Tian\|Liu Bing-Bing\|Liu Zhi-Ming\|Ma Yan-Ming\|
55	Electronic structure and optical properties of LiXH3 and XLiH3 (X = Be, B or C)	期刊论文	San Xiao-Jiao\|Ma Yan-Ming\|Zou Guang-Tian\|Liu Bing-Bing\|He Zhi\|Cui Tian\|
56	Superconductivity of MgB(2) under ultrahigh pressure: A first-principles study	期刊论文	Wang, Yanchao\|Lv, Jian\|Cui, Tian\|Zou, Guangtian\|Ma, Yanming\|
57	Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle	期刊论文	Oganov, Artem R.\|Ma, Yanming\|Glass, Colin W.\|Garcia, Alberto\|Ono, Shigeaki\|
58	Enhanced thermoelectric performance of PbTe within the orthorhombic Pnma phase	期刊论文	Wang, Yanchao\|Cui, Tian\|Ma, Yanming\|Wang, Yi\|Wang, Mei\|Chen, Xin\|Niu, Yingli\|Zou, Guangtian\|
59	HgTe: A potential thermoelectric material in the cinnabar phase	期刊论文	Ma, Yanming\|Zou, Guangtian\|Iitaka, Toshiaki\|Wang, Yi\|Chen, Xin\|Cui, Tian\|

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