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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. De Gironcoli et al., QUAN-TUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, Journal of Physics Condensed Matter 21(39) (2009).

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Article

Structural, Electronic, and Magnetic Properties of Zn1-xAuxO Compounds: A First-principles Study

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 Publishing

Cite this paper:
Ricardo Baez-Cruz, Paulraj Manidurai, Miguel J. Espitia-Rico. Structural, Electronic, and Magnetic Properties of Zn1-xAuxO 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.co

Abstract

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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