First-principles calculations of magnetic and optical properties of Ga<sub>1–x</sub>Cr<sub>x</sub>Sb (x = 0.25, 0.50, 0.75)
Authors: Wang Chuang , Zhao Yong-Hong , Liu Yong ,   Key Laboratory for Microstructural Material Physics of Hebei Province, State Key Laboratory of Metastable Materials Science and Technology, School of Science, Yanshan University, Qinhuangdao 066004, China,   College of Physics and Electronic Engineering, Center for Computational Sciences, Sichuan Normal University, Chengdu 610068, China
Published: December 2020

As the demand for electronic devices increases continually, the spintronic materials have played an important role in materials science and electronics. Spintronic devices have excellent properties such as non-volatility, low power consumption, and high integration compared with conventional semiconductor devices. In this paper, we investigate the electronic structure, magnetic and optical properties of the semiconductor GaSb doped with 3d transition metal Cr, based on first-principles calculations. The compounds are constructed by replacing some Ga atoms with Cr in zinc-blende GaSb semiconductor, where the concentrations of the Ga atoms replaced are 0, 0.25, 0.50, and 0.75. We adopt the projected plane wave method and the electronic exchange correlation functional PBE in the generalized gradient approximation. Band gap is modified by Heyd-Scuseria-Ernzerhof (HSE06) functional. We study the equilibrium lattice constants of Cr-doped GaSb in zinc-blende structure at different concentrations. The energy of nonmagnetic, ferromagnetic and antiferromagnetic states at the equilibrium lattice constants are compared to identify the ground state. For Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb (<i>x</i> = 0.25, 0.50, 0.75), we find that the most stable state is ferromagnetic state. In the electronic structure of the ground state, the spin-up bands pass through the Fermi level while the spin-down bands each have a direct band gap. The Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb exhibit ferromagnetic half-metallic properties. The magnetic properties at different lattice constants under different concentrations are studied. Our analysis indicates that the Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb have integer Bohr magnetic moments of 3.0, 6.0, 9.0 <i>μ</i><sub>B</sub> for <i>x</i> = 0.25, 0.50 and 0.75, respectively. We find that when the lattice changes fom –5% to 20%, the total magnetic moment for each of Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb still remains the integer Bohr magnetic moment, and the magnetic moment of the Cr increases with the lattice constant increasing. We also find that the ferromagnetisms of Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb have Curie temperatures above room temperature, estimated by mean-field method. The p-d electron hybridization occurs in Cr-3d orbital and Sb-5p orbital, and the electron state density distribution of Cr-3d is transferred, that is, the electron orbital hybridization makes the total electron state density of crystal material redistributed, which is the main reason why Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb (<i>x</i> = 0.25, 0.50, 0.75) present ferromagnetic half-metallic properties. Additionally, the Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb have good absorption ability in the infrared region, compatible with zinc-blende semiconductors such as GaSb, which makes Ga<sub>1–<i>x</i></sub>Cr<sub><i>x</i></sub>Sb have promising potential applications in both spintronic devices and infrared optoelectronic devices.