Study of electronic and magnetic properties of MnS layers

doi:10.1088/1674-1056/21/12/127101

Abstract Self-consistent ab initio calculations, based on density functional theory (DFT) and using full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnS layers. Polarized spin and spin-orbit coupling are included in the calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moments considered to lie along axes are computed. Obtained data from ab initio calculations are used as input data for the high temperature series expansion (HTSE) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin-4.39 nearest-neighbour Heisenberg model on centred face cubic (FCC) and lattices is thoroughly analysed by a power series coherent anomaly method (CAM). The exchange interactions between the magnetic atoms, the Néel temperature, and the critical exponent associated with the magnetic susceptibility are obtained for MnS layer.

Keywords: MnS layers electronic and magnetic structure magnetic moment Néel temperature exchange interactions

Received: 10 July 2012
Revised: 10 July 2012
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	67.80.dk	(Magnetic properties, phases, and NMR)

Corresponding Authors: R. Masrour
E-mail: rachidmasrour@hotmail.com

Cite this article:

R. Masrour, E. K. Hlil, M. Hamedoun, A. Benyoussef, O. Mounkachi Study of electronic and magnetic properties of MnS layers 2012 Chin. Phys. B 21 127101

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