Materials and Nanoscience, Nebraska Center for (NCMN)


Date of this Version



AIP Advances 7, 055705 (2017)


© 2017 Author(s).


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.