Structural, Electronic, and Magnetic Properties of Zn_1-xAu_xO Compounds: A First-principles Study

Ricardo Baez-Cruz^1, , Paulraj Manidurai¹ and Miguel J. Espitia-Rico^2,

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

Cite this paper:
Ricardo Baez-Cruz, Paulraj Manidurai and 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

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_0.75Au_0.25O, Zn_0.50Au_0.50O, and Zn_0.25Au_0.75O 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 Zn_1-xAu_xO 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.

Keywords:
DFT structural properties electronic properties ZnO

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