ABSTRACT

Structural, electronic, magnetic, elastic and thermodynamic properties of ${\mathrm{Mn}}_3\mathrm{GaN}$ anti-perovskite have been studied using the first-principles calculations based on density functional theory (DFT) and Monte Carlo simulations within the Ising model. The structural investigation exposes the antiferromagnetic configuration stability of the compound. Also, the density of states (DOS) and band structure calculations show a metallic behaviour of ${\mathrm{Mn}}_3\mathrm{GaN}$. The computed elastic constants, phonon dispersion and density phonon states calculations demonstrate that the ${\mathrm{Mn}}_3\mathrm{GaN}$ compound is mechanically and dynamically stable. The calculated results of Poisson's ratio, Pugh's ratio and Cauchy pressure show that the ${\mathrm{Mn}}_3\mathrm{GaN}$ is ductile material with a metallic bond. The thermodynamic parameters like heat capacity, Debye and melting temperature have also been calculated. The exchange coupling of ${\mathrm{Mn}}_3\mathrm{GaN}$ has been calculated to obtain the critical temperature ($T_N$) from Monte Carlo calculations. The obtained value of $T_N$ (288 K) is in good agreement with other experimental and theoretical works.

摘要

结构、电子、磁性、弹性和热力学特性 ${\mathrm{锰}}_3\mathrm{氮化镓}$已经使用基于密度泛函理论 (DFT) 和伊辛模型中的蒙特卡罗模拟的第一性原理计算研究了反钙钛矿。结构研究揭示了该化合物的反铁磁构型稳定性。此外，态密度 (DOS) 和能带结构计算显示出金属行为${\mathrm{锰}}_3\mathrm{氮化镓}$. 计算的弹性常数、声子色散和密度声子态计算表明${\mathrm{锰}}_3\mathrm{氮化镓}$复合材料具有机械和动态稳定性。泊松比、普格比和柯西压力的计算结果表明，${\mathrm{锰}}_3\mathrm{氮化镓}$是具有金属键的韧性材料。还计算了热力学参数，如热容、德拜和熔化温度。交换耦合${\mathrm{锰}}_3\mathrm{氮化镓}$ 已经计算得到临界温度（${吨}_N$) 来自蒙特卡罗计算。得到的值${吨}_N$ (288 K) 与其他实验和理论工作非常吻合。