材料科学与工程杂志

Density Functional Study of Electronic, Magnetic and Chemical Bonding Properties of Spinel CdCr₂O₄

Abstract

Bolandhemat N, Md Mahmudur R, Zainuddin H, Chan KT and Shuaibu A

This paper is presented a theoretical study of electronic, magnetic and chemical bonding properties of spinel CdCr2O4 with a general formula of AB2X4 (A, B=transition- metal, X=oxides, chalcogenides) using density functional calculation method combined with spin- polarized theory within generalized gradient approximation. Density functional calculation is performed to observe the effects of magnetic ordering on the electronic and chemical bonding properties of spinel CdCr2O4 with both cubic and tetragonal structure from a pyrochlore lattice, using Quantum ESPRESSO package. Consequently, in order to investigate the magnetic properties in paramagnetic, ferromagnetic and antiferromagnetic orderings of spinel CdCr2O4, a first-principles study of the electronic structure as well as chemical bonding properties of spinel CdCr2O4 compound in two different structural form is performed: the cubic structure in order to investigate the desired properties in paramagnetic and ferromagnetic orderings, and tetragonal structure to calculate the same properties in antiferromagnetic ordering