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.