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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......
J. Cent. South Univ. (2017) 24: 1713-1719 DOI: https://doi.org/10.1007/s11771-017-3578-6 Elasticity under pressure and thermal property of Mg2La from first-principles calculations NIU Xiao-feng(牛晓峰...-Verlag GmbH Germany 2017 Abstract: The elastic properties, thermodynamic and electronic structures of Mg2La were investigated by using first-principles. The calculated results show that pressure affects......
J. Cent. South Univ. (2017) 24: 1551-1559 DOI: 10.1007/s11771-017-3560-3 Alloying effects of V on stability, elastic and electronic properties of TiFe2 via first-principles calculations NONG Zhi... University Press and Springer-Verlag Berlin Heidelberg 2017 Abstract: The alloying effects of V on structural, elastic and electronic properties of TiFe2 phase were investigated by the first-principles......
First-principles study of bulk and (001) surface of TiC FANG Li-hong(房立红)1, WANG Li(王 丽)2, GONG Jian-hong(宫建红)2, DAI Hong-shang(戴洪尚)1, MIAO De-zhuang(苗德壮)1 1. Key Laboratory of Liquid Structure...; Abstract: The structural and electronic properties of bulk and (001) plane of TiC were investigated by the first-principles total-energy pseudopotential method based......
A first-principles study on electronic structure and elastic properties of Al4Sr, Mg2Sr and Mg23Sr6 phases ZHOU Dian-wu, LIU Jin-shui, PENG Ping State Key Laboratory of Advanced Design... and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well......