Structural,half-metallic and elastic properties of the half-Heusler compounds NiMnM (M = Sb,As and Si) and IrMnAs from first-principles calculations |
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| Affiliation: | 1. Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan;2. Department of Physics, G. D. C. Darra Adam Khel, F. R. Kohat, KPK, Pakistan;3. LPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, Algeria;4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 Saudi Arabia;5. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University Setif 1, 19000 Setif, Algeria;1. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422, Wroc?aw, Poland;2. Institute of Theoretical Physics, University of Wroc?aw, Plac M. Borna 9, 50-204, Wroc?aw, Poland;1. Department of Physics, Panjab University Chandigarh, 160014, India;2. Department of Physics, Pachhunga University College, Aizawl, 796001, India;1. Department of Physics, Indian Institute of Technology Patna, Bihta, Bihar, India;2. Dept. of Applied Science, Feroze Gandhi Institute of Engineering and Technology, Raebareli, Uttar Pradesh, India;3. Dept. of Physics, Govt. Degree College Nowshera, Rajouri, Jammu and Kashmir, India;1. Institute of Materials Chemistry and Research, University of Vienna, Währinger Str. 42, A-1090 Wien, Austria;2. Institute of Solid State Physics, Vienna University of Technology, Wiedner Haupt Str. 8-10, A-1040 Wien, Austria;3. Christian Doppler Laboratory for Thermoelectricity, Wien, Austria;4. Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Wien, Austria;1. School of Physics, Tonghua Normal University, Tonghua, 134002, PR China;2. Department of Physics, College of Science, North China University of Science and Technology, Tangshan, 063009, PR China |
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| Abstract: | The structural, half-metallic and elastic properties of the half-Heusler compounds NiMnM (M = Sb, As and Si) and IrMnAs were investigated using first-principles calculations within the generalized gradient approximation (GGA) based on density function theory (DFT). The most stable lattice configurations about site occupancy are (Ni)4a(Mn)4c(Sb)4d, (Ni)4a(Mn)4c(As)4d, (Ni)4a(Mn)4c(Si)4d and (Ir)4a(Mn)4c(As)4d, respectively, and the exchange of elements in Wyckoff position 4c and 4d results in an identical (symmetry-related) phase. The half-Heusler compounds show half-metallic ferromagnetism with a half-metallic gap of 0.168 eV, 0.298 eV, 0.302 eV and 0.109 eV, respectively, and the total magnetic moments (Mtot) are 4.00 μB, 4.00 μB, 3.00 μB and 3.00 μB per formula unit, respectively, which agree well with the Slater–Pauling rule based on the relationship of valence electrons. The compound (Ir)4a(Mn)4c(As)4d with half-metallic ferromagnetic character was reported for the first time. The individual elastic constants, shear modulus, Young's moduli, ratio B/G and Poisson's ratio were also calculated. The compounds are ductile based on the ratio B/G. The Debye temperatures derived from the average sound velocity (νm) are 327 K, 332 K, 434 K and 255 K, respectively. The predicted Debye temperature for NiMnSb agrees well with the available experimental value, and the Debye temperatures for the rest three compounds were reported for the first time. |
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| Keywords: | A Magnetic intermetallics B Magnetic properties B elastic properties D Site occupancy |
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