Title of article :
A Study of Cr doping on the Structural and Electronic Properties of ZnO: A First Principles Study
Author/Authors :
UL HAQ, BAKHTIAR Universiti Teknologi Malaysia - Faculty of Science - Department of Physics, Malaysia , AHMED, R. Universiti Teknologi Malaysia - Faculty of Science - Department of Physics, Malaysia , SHAARI, A. Universiti Teknologi Malaysia - Faculty of Science - Department of Physics, Malaysia , AFAQ, A. University of the Punjab, Quid-e-Azam Campus - Center of Excellence in Solid State Physics, Pakistan , HUSSAIN, R. Universiti Teknologi Malaysia - Ibnu Sina Institute for Fundamental Science Studies, Malaysia
Abstract :
The central theme of nanotechnology to miniaturize devices has stimulated interest in diluted magnetic semiconductors (DMS). DMS that simultaneously exhibit magnetic and semiconducting behavior are capable of parting properties of two different function devices into one. In this research we present our first principles investigations related to the structural and electronic properties of, Cr doped zinc-blende (ZB) ZnO, DMS. These calculations are carried out using full potential linearized augmented plane wave plus local orbital (FP-L(APW+lo)) with generalized gradient approximations approach as implemented in WIEN2k code. In this study, the effect of Cr doping on lattice parameters, spin polarized electronic band structure, density of states (DOS) of ZnO is presented and analyzed in detail.
Keywords :
Density functional theory , FP , LAPW , gradient and other corrections , local density approximation , magnetic semiconductors , transition metals and alloys , ZnO
