期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 390, 期 -, 页码 78-86出版社
ELSEVIER
DOI: 10.1016/j.jmmm.2015.04.065
关键词
FP-LAPW plus lo; Elastic parameters; Half-metallic; Exchange constants; Magnetic moments
资金
- National Natural Science Foundation of China [61202399]
- Natural Science Foundation of Beijing, China [4112039]
- Deanship of Scientific Research at King Saud University [RGP-VPP-312]
We investigate zinc-blende phase Al0.75Mn0.25Y (Y=N, P, As) compounds using full-potential linear-augmented-plane wave plus local-orbital method. For computing structural and elastic properties the Generalized Gradient Approximation (GGA) has been used; whereas the electronic and magnetic properties are examined at the optimized GGA lattice parameters by employing modified Becke and Johnson local density approximation. All these compounds are found to be stable in ferromagnetic ordering in the zinc-blende structure which is supported by the computed elastic constants. The nature of electronic band structure are calculated and the nature of band gaps in the doped system is analyzed. The results are examined to identify exchange investigation. Spin charge density contour plots in the (1 1 0) plane and the evaluation of s-p and p-d exchange constants (N-0 alpha and N-0 beta) are evaluated for understanding bonding and exchange splitting process, respectively. (C) 2015 Elsevier B.V. All rights reserved.
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