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ARTICLE

Optical and magnetic characteristics of BaTi_1-xCo_xO₃: A first-principles study

M. K. Butt^a, S. Saleem^a, F. F. Al-Harbi^b, S. Atta^a, M. Ishfaq^a, F. S. Al Juman^c, M. Yaseen^a,*

a Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan
b Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia
c Department of Physics - College of Science and Arts in Sarat Abidah - King Khalid University, Abha, Saudi Arabia

* Corresponding Author:

Chalcogenide Letters 2023, 20(7), 459-467. https://doi.org/10.15251/CL.2023.207.459

Received 28 April 2023; Accepted 07 July 2023;

Abstract

The full potential linearized augmented plane wave (FP-LAPW) approach based on the density functional theory (DFT) is employed to know the effect of Co doping on the electronic, optical, and magnetic characteristics of BaTi_1-xCo_xO₃ at x= 8.33%, 16.66%, 25%, and 50%. The computed spin-polarized electronic band structure (BS) and the density of states (DOS) elucidate that the BaTi_1-xCo_xO₃ compound has a ferromagnetic semiconductor behavior at all doping concentrations. The results indicate that the magnetic moment in BaTi_1-xCo_xO₃ is found due to the p-d hybrid orbitals of Co. Moreover, the optical features of the Co-doped BTO compound are evaluated by analyzing the refractive index, reflectivity, absorption coefficient, optical conductivity, and dielectric constant under different concentrations. The outcomes revealed that the BaTi_1-xCo_xO₃ compound is a good candidate for spintronics and optoelectronic applications.

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