Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

被引：13
作者：
Azouaoui, A. [1 ]
El Haoua, M. [1 ]
Salmi, S. [1 ]
El Grini, A. [1 ]
Benzakour, N. [1 ]
Hourmatallah, A. [2 ]
Bouslykhane, K. [1 ]
机构：
[1] Univ Sidi Mohammed Ben Abdellah, Lab Phys Solide, Fac Sci Dhar Mahraz, BP 1796, Fes, Morocco
[2] Univ Sidi Mohammed Ben Abdellah, Ecole Normale Super, Lab LIPI, Equipe Phys Solide, BP 5206, Fes, Morocco
来源：
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM | 2020年 / 33卷 / 05期
关键词：
Cubic perovskite Mn4N; DFT; Monte Carlo simulation; Critical temperature; THIN-FILMS; NITRIDES; 1ST-PRINCIPLES; STABILITY; GROWTH; 3D;
D O I：
10.1007/s10948-019-05345-9
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
In this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (T-C). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained T-C is in good agreement with experimental results.
引用
收藏
页码：1507 / 1512
页数：6
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