First principles study of structural and magnetic properties of transition metal nitrides TMN (TM = Cr, Mn)

被引：10

作者：

Rajeswarapalanichamy, R. ^{[1
]}

Amudhavalli, A. ^{[1
]}

Manikandan, M. ^{[1
]}

Kavitha, M. ^{[1
]}

Iyakutti, K. ^{[2
]}

机构：

[1] NMSSVN Coll, Dept Phys, Madurai, Tamil Nadu, India

[2] SRM Univ, Dept Phys & Nanotechnol, Madras, Tamil Nadu, India

来源：

PHASE TRANSITIONS | 2017年 / 90卷 / 09期

关键词：

Ab initio calculations; structural phase transition; magnetic property; electronic structure; elastic property; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; AB-INITIO; THERMOELECTRIC PROPERTIES; CRYSTAL-STRUCTURE; PHASE-TRANSITION; BULK MODULUS; BASIS-SET; GERMANIUM;

D O I：

10.1080/01411594.2016.1278447

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The structural stability of chromium nitride (CrN) and manganese nitride (MnN) is investigated among four different structures, namely, NaCl (Fm3m), zinc blende (F4-3m), orthorhombic (Pnma) and tetragonal (I4/mmm). It is found that the most stable phase is the zinc blende phase for CrN and MnN. The structural phase transition from zinc blende to orthorhombic phase is predicted at high pressure. At normal pressure, CrN and MnN are found to be antiferromagnetic. As the pressure is increased, antiferromagnetic-to-nonmagnetic phase transition is observed at the pressures of 169.5 GPa in CrN and 206 GPa in MnN. The elastic constants obey the Born-Huang criteria, suggesting that they are mechanically stable. The calculated B/G values indicate that CrN and MnN are ductile in nature.

引用

页码：894 / 904

页数：11

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