First-principles study on half-metallic properties of the CoMnZ (Z = S,Se, Te) half-Heusler compounds |
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| Affiliation: | 1. Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirappalli, 620024, Tamilnadu, India;2. Centre for Nonlinear Science and Engineering, School of Electrical and Electronics Engineering, SASTRA University, Thanjavur, 613401, Tamilnadu, India;3. SNS Institutions, Coimbatore, 641049, Tamilnadu, India;1. Department of Physics, Tianjin Normal University, Tianjin 300387, China;2. Key Laboratory of Polar Materials and Devices, East China Normal University, Shanghai 200062, China;3. Department of Applied Physics, Faculty of Science, Tianjin University, Tianjin 300072, China;4. National Laboratory for Infrared Physics, Chinese Academy of Sciences, Shanghai 200083, China;1. Condensed Matter Theory Research Group, Department of Physics, Mizoram University, Aizawl, Mizoram 796004, India;2. Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam;3. Faculty of Electrical and Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Vietnam;4. Department of Physics, College of Science, King Saud University, Riyadh, Saudi Arabia;5. Condensed Matter Theory Research Centre, Butwal, Rupendehi, Nepal |
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| Abstract: | The first-principles calculations based on the density functional theory have been employed to explore the electronic structure and magnetic properties of the CoMnZ (Z = S, Se, Te) half-Heusler compound. CoMnTe is predicted to be half-metallic ferromagnet with an energy gap of 1.04 eV in the minority spin and a completely spin polarization at the Fermi level. CoMnS and CoMnSe compounds are nearly half-metallic with spin polarization of 98.9 and 97.9%, respectively. All compounds have a total magnetic moment of 4 μB/f.u., which agrees with the Slater–Pauling rule. CoMnTe compound keeps half-metallicity within a wide range of lattice constants between 5.65 and 6.05 Å. Under tetragonal distortions, high spin polarization at the Fermi level is maintained for the CoMnTe compound. |
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| Keywords: | A. Magnetic intermetallics E. Ab-initio calculations G. Magnetic applications |
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