First-principle study of magnetic,elastic and thermal properties of full Heusler Co2MnSi |
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| Affiliation: | 1. Department of Physics, University of Science and Technology Beijing, 100083 Beijing, China;2. School of Material Science and Engineering, Hebei University of Technology, 300130 Tianjin, China;1. National Institute of Materials Physics, Atomistilor Str, No. 105 bis PO Box MG.7, 077125 Magurele, Romania;2. University of Bucharest, Faculty of Physics, Atomistilor Str., No. 105 PO Box MG-11, 077125 Magurele, Romania;1. M.N. Miheev Institute of Metal Physics, Ural Branch of RAS, Ekaterinburg 620137, Russia;2. Ural Federal University, Ekaterinburg 620002, Russia;3. Atominstitut, Vienna University of Technology, Vienna 1020, Austria;1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria;2. Département de Physique, Faculté des Sciences, Université Hassiba Benbouali, Chlef 02000, Algeria;3. Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière, (LPQ3M), Université de Mascara, Mascara 29000, Algeria;4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia |
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| Abstract: | In this work, first principles calculation of structural, electronic magnetic and elastic properties of the half-metallic ferromagnetic Heusler compound Co2MnSi are presented. We have applied the full-potential linearized augmented plane waves plus local orbitals (FP-L/APW+lo) method based on the density functional theory (DFT). For the exchange and correlation potential generalized-gradient approximation (GGA) is used. The computed equilibrium lattice parameters agree well with the available theoretical and experimental data. Elastic constants and their pressure dependence are also calculated. The calculated total magnetization of 5 μB is in excellent agreement with recent experiments. We also presented the thermal effects using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. Temperature and pressure effects on the structural parameters, heat capacities, entropy, thermal expansion coefficient, and Debye temperatures are determined from the non-equilibrium Gibbs functions. |
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| Keywords: | A. Magnetic intermetallics B. Elastic properties B. Thermal properties E. Ab-initio calculations G. Magnetic applications |
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