First-principles calculations of structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure

Author:

Wang Bin1ORCID,Ma Benyuan2,Song Wei1,Fu Zhe1,Lu Zhansheng3

Affiliation:

1. Physics and Electronic Engineering Department, Xinxiang University, Xinxiang 453003, People's Republic of China

2. College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, People's Republic of China

3. College of Physics and Materials Science, Henan Normal University, Xinxiang 453000, People's Republic of China

Abstract

The structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo 2 FeB 2 were also studied with the quasi-harmonic Debye model. The volume of Mo 2 FeB 2 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, Mo 2 FeB 2 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 Mo 2 FeB 2 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.

Funder

Xinxiang University Doctor Initial Research Program

Xinxiang University Science and Technology Innovation Fund

Science Fund of the Educational Department of Henan Province of China

Key Scientific and Technological Project of Technology Department of Henan Province of China

Project of Technology Department of Henan Province of China

Publisher

The Royal Society

Subject

Multidisciplinary

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