Study of Structural, Electronic, Magnetic, Elastic, and Thermodynamic Properties of Co4N Antiperovskite by First Principles and Monte Carlo Simulation,Physica Status Solidi (B) - Basic Solid State Physics

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Study of Structural, Electronic, Magnetic, Elastic, and Thermodynamic Properties of Co4N Antiperovskite by First Principles and Monte Carlo Simulation
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-09-11 , DOI: 10.1002/pssb.202000339
Abdelouahid Azouaoui ₁ , Najib Benzakour ₁ , Ahmed Hourmatallah ₁ , Khalid Bouslykhane ₁

Affiliation

The antiperovskite Co₄N is studied using density functional theory (DFT) calculations and Monte Carlo (MC) simulation within the framework of the Ising model. The structural, density of states (DOS), and band structure calculations show that Co₄N is a ferromagnetic material having a higher magnetic moment, a large spin polarization ratio, and exhibits a metallic behavior. The investigated elastic constants, phonon dispersion, and phonon DOS show that the Co₄N compound is mechanically and dynamically stable. It is also found that the Co₄N is ductile from the Poisson's ratio, Pugh's ratio, and Cauchy pressure. The thermodynamic parameters like heat capacity, Debye and melting temperature are calculated. The magnetization, magnetic susceptibility, and the Curie temperature of magnetic transition are estimated using MC simulations based on the Ising model. The obtained value of T_C is in good agreement with available theoretical work.

中文翻译：

用第一性原理和蒙特卡洛模拟研究Co4N抗钙钛矿的结构，电子，磁性，弹性和热力学性质

所述antiperovskite钴₄ N被使用伊辛模型的框架内密度泛函理论（DFT）计算和蒙特卡洛（MC）模拟研究。结构，状态密度（DOS）和能带结构计算表明，Co ₄ N是铁磁材料，具有较高的磁矩，较大的自旋极化比，并表现出金属行为。研究的弹性常数，声子色散和声子DOS表明，Co ₄ N化合物在机械和动态方面都是稳定的。还发现Co ₄N根据泊松比，普格比和柯西压力具有延性。计算热力学参数，如热容，德拜和熔化温度。使用基于Ising模型的MC模拟估算磁化强度，磁化率和居里温度。T _C的获得值与可用的理论工作非常吻合。

更新日期：2020-09-11

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