物理学报Issue(10)：386-391,6.DOI:10.7498/aps.62.107402
高压下ErNi2B2C弹性性质、电子结构和热力学性质的第一性原理研究*
First-principles study on the elastic, electronic and thermodynamic properties of ErNi2B2C under high pressure∗
摘要
Abstract
The elastic, electronic and thermodynamic properties of the superconducting ErNi2B2C material at high pressure are investigated using the plane-wave pseudopotential density functional theory. The analysis shows the dependences of the elastic constants, bulk modulus, shear modulus, Young’s modulus and elastic anisotropy factors on the applied pressure. The calculated electronic density of states (DOS) reveals that the DOS peak at the Fermi level (EF) will decrease noticeably with pressure. It can be concluded that the pressure may reduce the superconducting temperature (Tc) of ErNi2B2C since the relatively high Tc originates from the peak in the DOS. This phenomenon is also found in some other superconductors such as MgB2 and SrAlSi. Moreover, based on the quasi-harmonic Debye model, the results of the thermodynamic properties indicate that the pressure and temperature have significant influences on the thermal expansion coefficient and heat capacity.关键词
高压/弹性性质/电子结构/热力学性质Key words
high pressure/elastic properties/electronic structure/thermodynamic properties引用本文复制引用
颜小珍,邝小渝†,毛爱杰,匡芳光,王振华,盛晓伟..高压下ErNi2B2C弹性性质、电子结构和热力学性质的第一性原理研究*[J].物理学报,2013,(10):386-391,6.基金项目
国家自然科学基金(批准号:50804057,51074188)、中南大学博士后基金和湖南省教育厅自然科学基金(批准号:08C580)资助的课题.@@@@Project supported by the National Natural Science Foundation of China (Grant Nos.50804057,51074188), the Central South University Postdoctoral Fundation and the Natural Science Foundation of Hunan Province, China (Grant No.08C580) （批准号:50804057,51074188）
