1Department of Physics, Faculty of Physical and Mathematical Science, University of Concepcion, PO Box 160-C, Concepcion, Chile
2Grupo GEFEM, Facultad de Ciencias Matemáticas y Naturales, Universidad Distrital Francisco José de Caldas, Bogotá Colombia
International Journal of Physics.
2022,
Vol. 10 No. 5, 262-266
DOI: 10.12691/ijp-10-5-3
Copyright © 2022 Science and Education PublishingCite this paper: Ricardo Baez-Cruz, Paulraj Manidurai, Miguel J. Espitia-Rico. Structural, Electronic, and Magnetic Properties of Zn
1-xAu
xO Compounds: A First-principles Study.
International Journal of Physics. 2022; 10(5):262-266. doi: 10.12691/ijp-10-5-3.
Correspondence to: Miguel J. Espitia-Rico, Grupo GEFEM, Facultad de Ciencias Matemáticas y Naturales, Universidad Distrital Francisco José de Caldas, Bogotá Colombia. Email:
rbaez@udec.cl, mespitiar@udistrital.edu.coAbstract
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 μβ/cell, 1.12 μβ/cell, and 1.20 μβ/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.
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