材料科学与工程杂志

Structural, Electronic and Magnetic Properties of Geometrically Frustrated Spinel CdCr2O4 from First-principles Based on Density Functional Theory

Abstract

Bolandhemata N, Rahman M and Shuaibu A

First-principles calculations are used to investigate the structural, electronic, and magnetic properties of CdCr2O4 with magnetic Cr cations, focusing on the changes through the magnetic phase transitions which shows relief of the geometric frustration of the ferromagnetic and antiferromagnetic orderings on the pyrochlore lattice. We computed the structural and electronic properties for the paramagnetic, ferromagnetic and antiferromagnetic orderings in cubic ( F 3 dm) and tetragonal (I41 ⁄amd) structures of CdCr2O4. We optimized the crystal structures with the PM, FM and AFM orderings using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation (GGA), and computed the electronic properties to investigate the magnetic properties in the geometrically frustrated ferromagnetic and antiferromagnetic spinel CdCr2O4 based on density functional theory and understanding of the principles of Quantum ESPRESSO in magnetic materials. On the other hand, the effect of magnetism were obtained and analyzed on the basis of density of states (DOS), projected density of states (PDOS), and charge density distribution.