First-principle investigation of structural, electronic and magnetic properties of Co2VIn and CoVIn Heusler compounds

Authors

Zipporah Muthui, University of Nairobi
Rohit Pathak, Indian Institute of Technology
Robinson Musembi, University of Nairobi
Julius Mwabora, University of Nairobi
Ralph Skomski, University of Nebraska-LincolnFollow
Arti Kashyap, Indian Institute of TechnologyFollow

Date of this Version

2017

Citation

AIP Advances 7, 055705 (2017)

Comments

© 2017 Author(s).

https://doi.org/10.1063/1.4973763

Abstract

Investigation of the structural, electronic and magnetic properties of full-Heusler Co₂VIn as well as half-Heusler CoVIn Cobalt based Heusler compounds using density functional theory (DFT) leads to the general conclusion that Co₂VIn and CoVIn are half-metallic materials with a gap at the Fermi level in the minority states and majority states respectively. A Hubbard-like Coulomb correlation term U has been included in the DFT (DFT+U) for the computation of the electronic and magnetic properties of the compounds. The structural properties have been calculated for the paramagnetic and ferromagnetic phases, and both Co₂VIn and CoVIn are found to be stable in the ferromagnetic phase. The calculated magnetic moments are 2 μB and 0.9 μB per formula unit for Co₂VIn and CoVIn respectively.