First-principle calculations of Co2MSi (M=Cr, Mn, Fe) Heusler alloys
Abstract The present work describes the electronic structure, magnetic and elastic properties of ordered Co2MSi (M = Cr, Mn, Fe) Heusler alloys in L21 structure calculated using density functional theory within generalized gradient approximation. The calculated band structures, density of states and magnetic moments have been discussed. The magnetic moment values obtained in present study follow the Slater-Pauling rule. A small band gap in the minority band structure at the Fermi level suggests half-metallicity. Hundred percentage spin polarization in this ordered structure implies that these materials possess ferromagnetism. All the three materials satisfy stability criteria in terms of elastic constants and are predicted to have ductile behavior based on the ratio of shear to bulk modulus.
| Main Authors: | , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Universidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y Tecnología
2022
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1665-64232022000300355 |
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