原子与分子物理学报2012，Vol.29Issue(1)：175-182,8.DOI:10.3969/j.issn.1000-0364.2012.01.031
压强下TaB和TaB2力学和超导性质的第一性原理研究
First-principles study on mechanical and superconducting properties of TaB and TaB2 underp reSsure
摘要
Abstract
The elastic constants, structural parameters. Electronic structures and superconducting properties of TaB and TaB2 under pressure are investigated using first-principles based on plane-wave pseudo-potential density functional theory within the generalized gradient approximation (GGA) and those different physical properties of them are analyzed. It is found that the elastic constants and bulk modulus of TaB and TaB2 increase with pressure, while variations of ratios a/a0, b/b0, c/c0 and normalized volume V/Vo decrease with pressure. Under high pressure, the a-axis of TaB is more compressible than the b-axis and the b-axis more than the c-axis, while the c-axis of TaB2 is more compressible than the a-axis of TaB2 Electronic structure analysis shows that the hybridization of atomic states of TaB2 is higher than that of TaB, which is in agreement with the result that the bulk modulus of TaB2 is higher than that of TaB. According to Bardeen-Cooper-Schrieffer (BCS) theory of superconductivity, values of DOS at Fermi levels of TaB and TaB2 decrease with pressure, respectively, which indicates that their superconducting transition temperatures Tc decrease as pressure increases.关键词
密度泛函理论/弹性常数/态密度/压强Key words
density functional theory/ elastic constants/ DOS/ pressure分类
化学化工引用本文复制引用
李珍,赵辉,刘士余,秦娜..压强下TaB和TaB2力学和超导性质的第一性原理研究[J].原子与分子物理学报,2012,29(1):175-182,8.基金项目
辽宁省自然科学基金(20082192) （20082192）
