Electronic structure, magnetic and elastic properties
of anti-perovskite metal nitrides M4N (M=Fe, Co, Ni)
R. Rajeswarapalanichamya,*, G. Sudha Priyangaa, A. Murugana, K. Iyakuttib
a
Department of physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019, India
Department of physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203. India.
*Corresponding author E-mail: rrpalanichamy@gmail.com, Tel.: +91-9486928092; Fax: 0452-2458358
b
Introduction
The calculated lattice parameters and bulk modulus of
these nitrides are in good agreement with the available
experimental [1-3] and theoretical results [5,6]. The
density of states of the majority spins and minority spins
reveals that these nitrides exhibit metallic behavior. A
pressure-induced ferromagnetic to nonmagnetic phase
transition is observed in Fe4N, Co4N and Ni4N at a
pressure of 286 GPa, 371 GPa and 156 GPa
respectively. Ferromagnetism is quenched in all the
three nitrides at high pressures.
The transition metal nitrides M4N (M=Fe, Co,
Ni) are attractive because they have potential
application as spin carriers in spintronics.These nitrides
are synthesized with anti-perovskite structure [1-3].
Table.1. lattice constant a (Å), volume V0 (Å3), VED ρ
(electrons/ Å3), magnetic moment, bulk modulus B 0 and
its derivative B0'.
Abstract
The electronic structure, magnetic and elastic
properties of anti-perovskite metal nitrides M4N (M= Fe,
Co, Ni) are investigated. The non-spin polarized and spin
polarized calculations are performed for various pressures
and it is found that these compounds are stable in
ferromagnetic state at normal pressure.
Keywords: electronic structure; elastic property;
magnetic phase transition.
Computational details
The ab initio calculations are performed using
density functional theory within the generalized gradient
approximation (GGA) and local density approximation
(LDA) as implemented in Vienna ab-initio simulation
package (VASP) [4].
Results and discussion
The ground state properties are computed with
energetically most stable anti-perovskite phase and are
given in Table 1.
a
V0
ρ
µB
B0
B0'
Fe4N
Co4N
Ni4N
3.719
3.799[1]
3.67[4]
51.44
49[4]
0.71
5.79
6[4]
243.66
228[4]
4.6
4.099
3.738[2]
68.92
3.845
3.72[3]
3.73[5]
56.84
0.58
8.91
0.79
1.84
213.85
172.73
197[5]
4.06
4.9[5]
4.2
Acknowledgment
The financial assistance from UGC under
research award scheme [No.F: 30-36/2011 SA-II)],
India is duly acknowledged.
References
Fig.1. Energy vs reduced volume in ferromagnetic
and non-magnetic states of Fe4N, Co4N and Ni4N.
[1] V.L. Moruzzi, P.Mohn, J.Magn.Magn.Mater, 54
(1986) 955.
[2] N. Terao, Mam. Sci. Rev. Metall. 57 (1960) 96.
[3] N. Terao, Naturwissenschaften. 45 (1958) 620.
[4] G. Kresse , J. Hafner , Phys. Rev. B 47 (1993),558.
[5] S.F.Matar, Solid States Sciences, 12 (2010) 1131.
[6] P. Hemzalova, M.Froak, M.Sob, D.Ma, D.Raabe
Phys.Rev.B 88 (2013) 174103.