ELECTRONIC_STRUCTURE

作品数：954被引量：1129H指数：12
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相关机构：湘潭大学中北大学中国科学技术大学中南大学更多>>
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Structural,magnetic and electronic properties of FeF_2 by first-principle calculation被引量：1
《Transactions of Nonferrous Metals Society of China》2012年第2期386-390,共5页杨振华 王先友 刘黎 苏旭平 
Foundation item: Project (20871101) supported by the National Natural Science Foundation of China;Project (09C945) supported by the Scientific Research Fund of Hunan Provincial Education Department,China
First-principle calculation was used to investigate the magnetic properties, electronic structure and bonding mechanism of FeF2. By calculating the lattice parameters and magnetic moment as a function of effective int...
关键词：magnetic moment electronic structure bonding mechanism FeF2 lithium-ion battery 
First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
《Chinese Journal of Chemical Physics》2011年第6期697-702,I0004,共7页罗本华 王学业 张瑜 夏勇 
The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us- ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles. The different M...
关键词：Colossal magnetoresistance Electronic structure First principles PEROVSKITE 
Characteristic atom occupation patterns of Au_3Cu,AuCu_3,AuCuI and AuCuII based on experimental data of disordered alloys被引量：3
《Transactions of Nonferrous Metals Society of China》2011年第5期1092-1104,共13页谢佑卿 李艳芬 刘心笔 李晓波 彭红建 聂耀庄 
Project (50711181) supported by the National Natural Science Foundation of China; Project (2009FJ4016) supported by Natural Science Foundation of Hunan Province,China
The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered A...
关键词：Au-Cu system INTERMETALLICS electronic structure crystalline structure characteristic atom occupation pattern 
Microstructure of 18R-type long period ordered structure phase in Mg_(97)Y_2Zn_1 alloy被引量：7
《Transactions of Nonferrous Metals Society of China》2011年第4期801-806,共6页唐平英 吴萌萌 唐壁玉 王继伟 彭立明 丁文江 
Projects(50861002,51071053)supported by the National Natural Science Foundation of China;Project(0991051)supported by NaturalScience Foundation of Guangxi Province,China;Project(KF0803)supported by Open Project of Key Laboratory of Materials Design and Preparation Technology of Hunan Province,China;Project(X071117)supported by Scientific Research Foundation of Guangxi University,China
The microstructure of the 18R-type long period stacking ordered （LPSO） phase in Mg 97 Y 2 Zn 1 alloy was investigated by the first principles calculation. The arrangement rule of Zn and Y atoms in the LPSO structure...
关键词：Mg 97 Y 2 Zn 1 alloy 18R LPSO structure the first principles MICROSTRUCTURE electronic structure 
First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys被引量：2
《Transactions of Nonferrous Metals Society of China》2011年第2期388-394,共7页王桃芬 陈平 邓永和 唐璧玉 
Project (50861002) supported by the National Natural Science Foundation of China;Project (0991051) supported by the Natural Science Foundation of Guangxi Province, China;Project (08JJ6001) supported by the Natural Science Foundation of Hunan Province, China;Project (KF0803) supported by Key Laboratory of Materials Design and Preparation Technology of Hunan Province, China;Project (X071117) supported by the Scientific Research Foundation of Guangxi University, China
The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the incre...
关键词：Pd3-xRhxV alloys first-principle calculations electronic structure elastic properties 
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