First principles calculation on electronic structure, chemical bonding, elastic and optical properties of novel tungsten triboride
来源期刊：中南大学学报(英文版)2014年第2期
论文作者：WANG Yi-fu(王一夫) XIA Qing-lin(夏庆林) YU Yan(余燕)
文章页码：500 - 505
Key words：hP24-WB3; first principles calculation; electronic structure; chemical bonding, elastic properties; optical properties
Abstract: The electronic structures, chemical bonding, elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the hP24 phase WB3 is metallic material. The density of state (DOS) and the partial density of state (PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states. Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics. Basic physical properties, such as lattice constant, bulk modulus, shear modulus and elastic constants Cij were calculated. The elastic modulus E and Poisson ratio υ were also predicted. The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner. Detailed analysis of all optical functions reveals that WB3 is a better dielectric material, and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.
WANG Yi-fu(王一夫)1, XIA Qing-lin(夏庆林)2, YU Yan(余燕)2
(1. Key Laboratory of High Performance Computing and Stochastic Information Processing of
Ministry of Education of China (College of Mathematics and Computer Science,
Hunan Normal University), Changsha 410081, China;
2. School of Physics and Electronics, Central South University, Changsha 410083, China)
Abstract:The electronic structures, chemical bonding, elastic and optical properties of the novel hP24 phase WB3 were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the hP24 phase WB3 is metallic material. The density of state (DOS) and the partial density of state (PDOS) calculations show that the DOS near the Fermi level is mainly from the W 5d and B 2p states. Population analysis suggests that the chemical bonding in hP24-WB3 has predominantly covalent characteristics with mixed covalent-ionic characteristics. Basic physical properties, such as lattice constant, bulk modulus, shear modulus and elastic constants Cij were calculated. The elastic modulus E and Poisson ratio υ were also predicted. The results show that hP24-WB3 phase is mechanically stable and behaves in a brittle manner. Detailed analysis of all optical functions reveals that WB3 is a better dielectric material, and reflectivity spectra show that WB3 can be promised as good coating material in the energy regions of 8.5-11.4 eV and 14.5-15.5 eV.
Key words:hP24-WB3; first principles calculation; electronic structure; chemical bonding, elastic properties; optical properties
