文献类型：期刊文献

英文题名：First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure

作者：Wang, Bin[1];Ma, Benyuan[2];Song, Wei[1];Fu, Zhe[1];Lu, Zhansheng[3]

第一作者：王斌

通讯作者：Ma, BY[1];Lu, ZS[2]

机构：[1]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China;[2]Nanyang Normal Univ, Coll Phys & Elect Engn, Nanyang 473061, Peoples R China;[3]Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453000, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Nanyang Normal Univ, Coll Phys & Elect Engn, Nanyang 473061, Peoples R China;[2]corresponding author), Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453000, Peoples R China.

年份：2018

卷号：5

期号：7

外文期刊名：ROYAL SOCIETY OPEN SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000440143500025)】；

基金：The authors are grateful for the support provided by the Science Fund of Educational Department of Henan Province of China (grant nos. 15A140032, 15A140030 15B150010 and 18B430012), the Key Scientific and Technological Project of Technology Department of Henan Province of China (grant no. 162102210305), Project of Technology Department of Henan Province of China (grant no. 152102210201), Xinxiang University Science and Technology Innovation Fund (grant no. 15ZP01 and 15ZB25), Xinxiang University Doctor Initial Research Program (grant no. 1366020018 and 1366020039) and the Ninth Group of Key Disciplines in Henan Province (grant no. 2018119).

语种：英文

外文关键词：high pressure; electronic properties; magnetism; elastic properties

摘要：The structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasi-harmonic Debye model. The volume of Mo2FeB2 decreases with the increase in pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B-B bonds are strengthened and the B-Mo covalency decreases. Moreover, for all pressures, Mo2FeB2 is detected in the anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increase in pressure. From thermal expansion coefficient analysis, it is found that Mo2FeB2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure.