Electronic structure properties of new equiatomic CoCuMnZ (Z=In, Sn, Sb) quaternary Heusler alloys: An ab-initio study
| Autor: | Kumavat Soni, Vishal Jain, Rakesh Jain, N. Lakshmi, Aarti R. Chandra, Vivek Kumar Jain |
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| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Mechanical Engineering Metals and Alloys Ab initio 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Condensed Matter::Materials Science Lattice constant Ferromagnetism Mechanics of Materials Lattice (order) 0103 physical sciences Materials Chemistry Density of states Curie temperature Direct and indirect band gaps 0210 nano-technology |
| Zdroj: | Journal of Alloys and Compounds. 748:298-304 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2018.03.143 |
| Popis: | The electronic structure, elastic, magnetic and exchange coupling properties of new equiatomic quaternary Heusler alloys CoCuMnZ (for Z = In, Sn, Sb) have been studied using the full-potential linear muffin-tin orbital method. Total energy calculations show that formation of these alloys are energetically favorable and that they are stable in the ferromagnetic phase. Total density of states establish that CoCuMnIn and CoCuMnSn possess metallic behavior at equilibrium lattice constant and show half metallicity on lattice compression. CoCuMnSb is a true half metallic at the equilibrium lattice constants with an indirect band gap of ∼0.5 eV. The calculated values of elastic constants show that CoCuMnIn/Sn also have mechanical stability. In CoCuMnZ, Co-Mn, Mn-Mn and Mn-Co couple ferromagnetically resulting in high Curie temperature in these alloys. |
| Databáze: | OpenAIRE |
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