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Electronic and optical properties of anion-doped c-ZrO2 from first-principles calculationsDING Jia-feng(丁家峰), LI Xin-mei(李新梅), CUI Li-ling(崔丽玲), CAO Can(曹粲), WANG Hui-hai(王会海), CAO Jian(曹建) (School of Physics and Electronics, Central South University, Changsha 410083, China)Abstract:Using the first-principles calculations based on density functional theory (DFT), the structure stability......
; First-principles lattice stability of Fe, Ru... pseudo-potential plane wave method, and compared with those of the first-principles projector augmented wave (PAW) method, CALPHAD method and experimental data. The results show that the lattice......
First-principles study for surface tension and depolarizing effect on ferroelectric properties of BaTiO3 nanowires CAI Meng-qiu(蔡孟秋), DU Yong(杜 勇), HUANG Bai-yun(黄伯云) State Key... be considerably enhanced due to the nanosize confinement by the first-principles calculations. The spontaneous polarization in a fully-relaxed BaTiO3 NW with 2.0 nm in diameter is 1.18 times higher than......
J. Cent. South Univ. (2012) 19: 1796-1801 DOI: 10.1007/s11771-012-1210-3 First-principles investigation of cohesive energy and electronic structure in vanadium phosphides YANG Zhen-hua(杨振华)1... Province (Xiangtan University), Xiangtan 411105, China ? Central South University Press and Springer-Verlag Berlin Heidelberg 2012 Abstract: First-principles calculations based on the density-functional......
Structural, elastic and electronic properties of Cu-X compounds from first-principles calculationsLIU Yang(刘洋)1, WANG Jiong(汪炯)1, 2, GAO Qian-nan(高倩男)1, DU Yong(杜勇)1(1. State Key Laboratory of Powder... properties of Cu-X compounds in the Cu-X (X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant......
J. Cent. South Univ. (2012) 19: 1475-1481 DOI: 10.1007/s11771-012-1164-5 Structural, thermodynamics and elastic properties of Mg17Al12, Al2Y and Al4Ba phases by first-principles calculations HUANG... and electronic structures of Mg17Al12, Al2Y and Al4Ba phases were analyzed by first-principles calculations with Castep and Dmol3 program based on the density functional theory. The calculated results......
; 文章编号:1672-7207(2007)06-1072-06 First-principles study of thermal properties of metal Ti NIE Yao-zhuang1, 2, XIE You-qing2, PENG Hong-jian2, LI...) Abstract: A first-principles study of thermal properties of hexagonal close-packed (hcp) metal Ti using the pseudopotential plane-wave method in the framework of the density-functional theory......
method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due...; molecular device; electronic transport property; first-principles calculation......
University, Shanghai 200240, China) Abstract: First-principles calculations were carried out to investigate the elastic properties and electronic structure of TiB2 and TiB, using the method of ultrasoft... with their electronic structures. Key words: elastic properties; electronic structure; first-principles ......
一性原理研究[J]. 功能材料, 2018, 49(10): 10098-10103. TAN Xin, CHEN Luhua, LIU Yaoyao, et al. First-principles study on surface absorption of alkali metal atoms on double-vacancy defect graphene[J]. Journal of Functional Materials, 2018, 49(10): 10098-10103. [18] 宋述鹏, 贾娜娜, 龚铁夫, 等. Fe, Co, Ni掺杂石墨烯表面吸附C2H4的第一性原理研究[J]. 原子与分子物理学报, 2019, 36(4): 710-716. SONG Shupeng, JIA Nana, GONG Tiefu, et al. First-principles......
