AB Santos-Putungan & FNC Paraan. Structural and magnetic properties of Zn₀.₅Co₀.₅O alloy configurations via DFT, presented at 8th Conference of Asian Consortium on Computational Materials Science, 56 (National Taiwan University of Science and Technology, Taipei, 2015).
Abstract
We studied the structure and magnetic properties of ZnCoO alloy configurations via spin-polarized density functional theory (DFT). For the hexagonal wurtzite Zn0.5(Co)0.5O alloy, we used a 1x1x1 ZnO unit cell in a 4-atom bilayer configuration, with one Zn atom replaced by Co. In a similar manner, we utilized a 1x1x1 CoO rocksalt structure, with four Co atoms replaced by Zn to obtain Co0.5(Zn)0.5O.
Conference
8th Conference of Asian Consortium on Computational Materials Science
Conference Location
National Taiwan University of Science and Technology, Taipei
Conference Date
16–18 June 2015