Study of electronic and magnetic properties of MnS layers

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

中国物理B ›› 2012, Vol. 21 ›› Issue (12): 127101-127101.doi: 10.1088/1674-1056/21/12/127101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Study of electronic and magnetic properties of MnS layers

R. Masrour^{a b}, E. K. Hlil^c, M. Hamedoun^d, A. Benyoussef^{b d e}, O. Mounkachi^d

a Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Safi, Morocco;
b LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat, Morocco;
c Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France;
d Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco e)Hassan II Academy of Science and Technology, Rabat, Morocco

收稿日期:2012-07-10 修回日期:2012-07-10 出版日期:2012-11-01 发布日期:2012-11-01

Study of electronic and magnetic properties of MnS layers

R. Masrour^{a b}, E. K. Hlil^c, M. Hamedoun^d, A. Benyoussef^{b d e}, O. Mounkachi^d

a Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Safi, Morocco;
b LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat, Morocco;
c Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France;
d Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco e)Hassan II Academy of Science and Technology, Rabat, Morocco

Received:2012-07-10 Revised:2012-07-10 Online:2012-11-01 Published:2012-11-01
Contact: R. Masrour E-mail:rachidmasrour@hotmail.com

摘要/Abstract

摘要： 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.

关键词: MnS layers, electronic and magnetic structure, magnetic moment, Néel temperature, exchange interactions

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.

Key words: MnS layers, electronic and magnetic structure, magnetic moment, Néel temperature, exchange interactions

中图分类号: (Methods of electronic structure calculations)

71.15.-m

67.80.dk (Magnetic properties, phases, and NMR)

R. Masrour, E. K. Hlil, M. Hamedoun, A. Benyoussef, O. Mounkachi. Study of electronic and magnetic properties of MnS layers[J]. 中国物理B, 2012, 21(12): 127101-127101.

R. Masrour, E. K. Hlil, M. Hamedoun, A. Benyoussef, O. Mounkachi. Study of electronic and magnetic properties of MnS layers[J]. Chin. Phys. B, 2012, 21(12): 127101-127101.

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Study of electronic and magnetic properties of MnS layers

Study of electronic and magnetic properties of MnS layers

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