@article{ijp20221053,
author={{Baez-Cruz, Ricardo and Manidurai, Paulraj and Espitia-Rico, Miguel J.},
title={Structural, Electronic, and Magnetic Properties of Zn<SUB>1-x</SUB>Au<SUB>x</SUB>O Compounds: A First-principles Study},
journal={International Journal of Physics},
volume={10},
number={5},
pages={262--266},
year={2022},
url={http://pubs.sciepub.com/ijp/10/5/3},
issn={2333-4576},
abstract={First-principles calculations were performed in the framework of Density Functional Theory to investigate the structural, electronic, and magnetic properties of the  ZnO, Zn<SUB>0.75</SUB>Au<SUB>0.25</SUB>O, Zn<SUB>0.50</SUB>Au<SUB>0.50</SUB>O, and Zn<SUB>0.25</SUB>Au<SUB>0.75</SUB>O compounds, in a wurtzite-type structure. The Pseudopotential method was used as implemented in the Quantum Espresso code. The structural properties analysis shows that the compounds' lattice constant increases as increasing the Au concentration in the ZnO structure. The electronic density studies show that the Zn<SUB>1-x</SUB>Au<SUB>x</SUB>O compounds (x = 0.25, 0.50, and 0.75) have metallic and ferromagnetic behavior with a magnetic moment of 1.10 ¦Ì¦Â/cell, 1.12 ¦Ì¦Â/cell, and 1.20 ¦Ì¦Â/cell, respectively. The metallic-ferromagnetic behavior is mainly due to hybridization between the Au-5d and O-2p states. These compounds are good candidates for optoelectronic applications.},
doi={10.12691/ijp-10-5-3}
publisher={Science and Education Publishing}
}