High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn2RuSi by first-principles and quasi-harmonic Debye model

Abstract First-principles calculations based on density functional theory and quasi-harmonic Debye model are used to investigate the high-pressure and high-temperature physical properties, including the lattice constant, magnetic moment, density of states, pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, and Gruneisen parameter for the new Mn-based full-Heusler alloy Mn 2 RuSi in CuHg 2 Ti-type structure. The optimized equilibrium lattice constant is consistent with experimental and other theoretical results. The calculated total spin magnetic moment remains an integral value of 2.0 μ B in the lattice constant range of 5.454–5.758 A, and then decreases very slowly with the decrease of lattice constant to 5.333 A. By the spin resolved density of states calculations, we have shown that Mn 2 RuSi compound presents half-metallic ferrimagnetic properties under the equilibrium lattice constant. The effects of temperature and pressure on bulk modulus, thermal expansivity, heat capacity, and Gruneisen parameter are opposite, which are consistent with a compression rate of volume. Furthermore, the results show that the effect of temperature is larger than pressure for heat capacity and the effect of high temperature and pressure on thermal expansion coefficient is small. All the properties of Mn 2 RuSi alloy are summarized in the pressure range of 0–100 GPa and the temperature up to 1200 K.