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
收藏
页码：894 / 904
页数：11
相关论文
共 47 条
  • [31] Rapid solid-state synthesis of tantalum, chromium, and molybdenum nitrides
    O'Loughlin, JL
    Wallace, CH
    Knox, MS
    Kaner, RB
    [J]. INORGANIC CHEMISTRY, 2001, 40 (10) : 2240 - 2245
  • [32] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION
    PERDEW, JP
    CHEVARY, JA
    VOSKO, SH
    JACKSON, KA
    PEDERSON, MR
    SINGH, DJ
    FIOLHAIS, C
    [J]. PHYSICAL REVIEW B, 1992, 46 (11): : 6671 - 6687
  • [33] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION (VOL 46, PG 6671, 1992)
    PERDEW, JP
    CHEVARY, JA
    VOSKO, SH
    JACKSON, KA
    PEDERSON, MR
    SINGH, DJ
    FIOLHAIS, C
    [J]. PHYSICAL REVIEW B, 1993, 48 (07): : 4978 - 4978
  • [34] RELATIONS BETWEEN THE ELASTIC MODULI AND THE PLASTIC PROPERTIES OF POLYCRYSTALLINE PURE METALS
    PUGH, SF
    [J]. PHILOSOPHICAL MAGAZINE, 1954, 45 (367): : 823 - 843
  • [35] Quintela CX, 2009, J APPL PHYS LETT, V94
  • [36] Thermoelectric properties for AA- and AB-stacking of a carbon nitride polymorph (C3N4)
    Reshak, A. H.
    [J]. RSC ADVANCES, 2014, 4 (108): : 63137 - 63142
  • [37] Fe2MnSixGe1-x: influence thermoelectric properties of varying the germanium content
    Reshak, A. H.
    [J]. RSC ADVANCES, 2014, 4 (74) : 39565 - 39571
  • [38] Ab initio study of TaON, an active photocatalyst under visible light irradiation
    Reshak, A. H.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (22) : 10558 - 10565
  • [39] Linear, non-linear optical susceptibilities and the hyperpolarizability of the mixed crystals Ag0.5Pb1.75Ge(S1-xSex)4: experiment and theory
    Reshak, A. H.
    Kogut, Y. M.
    Fedorchuk, A. O.
    Zamuruyeva, O. V.
    Myronchuk, G. L.
    Parasyuk, O. V.
    Kamarudin, H.
    Auluck, S.
    Plucinski, K. J.
    Bila, Jiri
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (43) : 18979 - 18986
  • [40] Dispersion of linear and nonlinear optical susceptibilities and the hyperpolarizability of 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole
    Reshak, Ali. H.
    Stys, D.
    Auluck, S.
    Kityk, I. V.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (07) : 2945 - 2952
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