eng Science and Education Publishing International Journal of Physics 2333-4576 2022-12-16 10 5 262 266 10.12691/ijp-10-5-3 IJP20221053 article Ricardo Baez-Cruz rbaez@udec.cl, mespitiar@udistrital.edu.co 1 Paulraj Manidurai 1 Miguel J. Espitia-Rico rbaez@udec.cl, mespitiar@udistrital.edu.co 2 Department of Physics, Faculty of Physical and Mathematical Science, University of Concepcion, PO Box 160-C, Concepcion, Chile Grupo GEFEM, Facultad de Ciencias Matem¨¢ticas y Naturales, Universidad Distrital Francisco Jos¨¦ de Caldas, Bogot¨¢ Colombia First-principles calculations were performed in the framework of Density Functional Theory to investigate the structural, electronic, and magnetic properties of the ZnO, Zn0.75Au0.25O, Zn0.50Au0.50O, and Zn0.25Au0.75O 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 Zn1-xAuxO 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. http://pubs.sciepub.com/ijp/10/5/3/ijp-10-5-3.pdf DFT structural properties electronic properties ZnO