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

Authors

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

ORCID IDs

Muthui Zipporah

Pathak Rohit

Mwabora Julius

Document Type

Article

Date of this Version

2017

Citation

AIP ADVANCES 7, 055705 (2017)

Comments

© Author(s) 2017

Open access

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 μ_B and 0.9 μ_B per formula unit for Co₂VIn and CoVIn respectively.