Structural, Electronic and Magnetic Properties of Geometrically Frustrated Spinel CdCr2O4 from First-principles Based on Density Functional TheoryBolandhemat N1*, Rahman M1 and Shuaibu A1,2
- *Corresponding Author:
- Bolandhemata N
Department of Physics,Faculty of Science
- University Putra Malaysia
- 43400 UPM Serdang, Selangor, Malaysia
- Tel: 60129151343
- E-mail: [email protected]
Received date: March 27, 2016; Accepted date: April 22, 2016; Published date: May 02, 2016
Citation: Bolandhemat N, Rahmana M, Shuaibua A (2016) Structural, Electronic and Magnetic Properties of Geometrically Frustrated Spinel CdCr2O4 from First-principles Based on Density Functional Theory. J Material Sci Eng 5:250. doi:10.4172/2169-0022.1000250
Copyright: © 2016 Bolandhemata N, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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.