物理学报Issue(18)：1-10,10.DOI:10.7498/aps.63.186401
高压下RhB的相变、弹性性质、电子结构及硬度的第一性原理计算
First-principles study of the structural, elastic and electronic prop erties of RhB under high pressure
摘要
Abstract
The structural phase transition, elastic, electronic properties and hardness for boride rhodium (RhB) under high pressure are systematically investigated by using the pseudopotential plane-wave density functional. The obtained lattice parameters, bulk modulus and elasitc constants are in good agreement with the available experimental and previous theoretical results at zero pressure. Furthermore, the mechanism of the high pressure structural phase transition is studied in detail. Our results show that RhB undergoes a structural phase transition from anti-NiAs-type to FeB-type at 25.3 GPa, which is in good agreement with other reported theoretical result. We also predict the pressure induced elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s coefficients, and elastic anisotropy factors, and find that the pressure has an important influence on the elastic properties. The calculated electronic density of states reveals that the pressure will strengthen the orbital hybridization between the Rh states and B states, the nonlocal effect and the strength of the covalent bond. Finally, on the basis of the Mulliken overlap populationanalysis, we obtain that the hardness of anti-NiAs-RhB is 18.1 GPa, which is compatible to the experimental value.关键词
高压/结构相变/弹性性质/电子结构Key words
high pressure/phase transition/elastic properties/electronic structure引用本文复制引用
王金荣,朱俊,郝彦军,姬广富,向钢,邹洋春..高压下RhB的相变、弹性性质、电子结构及硬度的第一性原理计算[J].物理学报,2014,(18):1-10,10.基金项目
教育部新世纪人才支持计划(批准号:11-0351)和国家自然科学基金(批准号:11004141,11174212)资助的课题.* Project supported by New Century Excellent Talents in University (NCET), China (Grant No.11-0351), and the National Natural Science Foundation of China (Grant Nos.11004141,11174212) （批准号:11-0351）
