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Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds: A first-principles study

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Chinese Physics B 2014年第8期23卷 444-451页

作者： T.Djaafri A.Djaafri A.Elias G.Murtaza R.Khenata R.Ahmed S.Bin Omran D.Rached Department of Physics Faculty of Science Dr Tahar Moulay University Modeling Laboratory Department of Physics Islamia College Peshawar LPQ3M Laboratory Department of Physics Faculty of Science and Technology Mascara University Department of Physics Faculty of Science Universiti Teknologi MalaysiaUTM Skudai Department of Physics and Astronomy College of Science King Saud University Department of Physics Faculty of Science Djillali Liabes University

First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential （FP） linearized （L） augmented plane wave plus a local orbital （APW ＋ lo） computational approach framed within DFT. The generalized gradient approximation （GGA） parameterized by Perdew, Burke, and Ernzerhof （PBE） is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal （TM） atoms （Co, Ru） and lower valent TM atoms of （Mn） is observed. Furthermore, total and partial density of states （PDOS） of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metaliicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 ~tB and 3 p-B per unit cell for RuMnTe, nicely follow the rule μ2tot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.

关键词： half-Heusler alloys half-metallic behavior magnetism thermodynamic properties first principlesmethods

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