Najmeh Bolandhemat
Universiti Putra Malaysia, Malaysia
Title: Density functional theory calculations for the electronic, magnetic, and chemical bonding properties of geometrically frustrated spinel CdCr2O4
Biography
Biography: Najmeh Bolandhemat
Abstract
Density functional calculations are performed to investigate the effects of magnetic ordering on the electronic structure and bonding properties of CdCr2O4 with non-magnetic Cd cations and magnetic Cr cations from a pyrochlore lattice. We calculated the electronic structures, magnetic properties, and chemical bonding properties of geometrically frustrated Spinel CdCr2O4 using density functional method combined with the spin-polarized density functional theory, and compared our results in both cubic and tetragonal structures. In order to optimize the crystal structures of spinel CdCr2O4, we used the plane-wave ultrasoft pseudopotential technique within the generalized gradient approximation (GGA). The exchange and correlation potential was described within the generalized gradient approximation (GGA) based on exchange-correlation energy optimization to calculate the total energy, and the effect of magnetism were obtained and analyzed on the basis of total density of states (DOS), partial density of states (PDOS), and charge density distribution within paramagnetic, ferromagnetic and antiferromagnetic orderings. Also, the electronic charge density distribution in the (1 1 0) crystallographic planes were obtained, for both cubic and tetragonal structures, to explain and compare the bonding properties of spinel CdCr2O4 in PM, FM, and AFM orderings.