Density functional theory calculations for the electronic, magnetic and chemical bonding properties of geometrically frustrated spinel CdCr₂O₄

6^th International Conference and Exhibition on Materials Science and Engineering

September 12-14, 2016 Atlanta, USA

Najmeh Bolandhemat

Universiti Putra Malaysia, Malaysia

Scientific Tracks Abstracts: J Material Sci Eng

Abstract :

Density functional calculations were 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.

Biography :

Najmeh Bolandhemat has completed her MSc in Condensed Matter from Shiraz University, Iran, and is in her last year of PhD in Materials Science in the Department of Physics, Universiti Putra Malaysia (UPM). Prior to moving to Malaysia as a PhD student, she was a Research Assistant in Shiraz University, and Instructor of General Physics, Solid State Physics, Principle of Modern Physics and Electromagnetism laboratory in Fars Science and Research Branch University. Currently, she is a Research Assistant in Science Faculty of UPM University.

Email: bolandhemat.n@gmail.com