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Optical and Quantum Electronics

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01-02-2024

First-principles calculations to investigate chromium doping effect on structural, elastic, electronic, magnetic and optical properties on the high matrix CaTe

Authors: Rabah Bencheikh, Zeyneb Abdelli, Athmane Meddour, Noureddine Benslim

Published in: Optical and Quantum Electronics | Issue 2/2024

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Abstract

The structural, elastic, electronic, magnetic, and optical properties of Ca_1-xCr_xTe (x = 0, 0.25, 0.50 and 0.75) compounds in the ferromagnetic Rock-Salt phase were investigated. The study is done using the method of Plane Waves Linearized and Augmented with Full Potential (FP-LAPW) having as theoretical basis in Density Functional Theory (DFT). We used the GGA-PBE approximation for the calculation of structural properties, and the Tran-Blaha modified Becke-Johnson (TB-mBJ) approximation for the calculation of electronic and optical properties. The objective is to see the impact of the incorporation of chromium (Cr) on the different properties of CaTe. Structural properties study showed that ternary compounds are stable in ferromagnetic phase and the lattice parameter "a" decrease when the Cr rate increase. The elastic properties results showed that all ternary compounds are mechanically stable. According to the results, all of the ternary compounds are ferromagnetic half-metals. In the majority spin channel, they are metallic, and in the minority spin channel, they are semi-conductors with a direct gap in the direction (Γ–Γ) of values equal to 1.984 eV, 1.769 eV and 1.496 eV in the corresponding compounds Ca_0.75Cr_0.25Te,Ca_0.50Cr_0.50Te and Ca_0.25Cr_0.75. Magnetic study showed that the ternary compounds have a total magnetic moment equal to 4μ_B, the majority part of this moment is located on the Cr site. The optical study carried out on the energy interval going from 0 to 40 eV highlighted the effect of the impurity Cr on the evolution of the optical spectra of the ternary compounds and the existence of additional peaks at low energies whose positions and intensities are sensitive to the rate of Cr.

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Title: First-principles calculations to investigate chromium doping effect on structural, elastic, electronic, magnetic and optical properties on the high matrix CaTe
Authors: Rabah Bencheikh
Zeyneb Abdelli
Athmane Meddour
Noureddine Benslim
Publication date: 01-02-2024
Publisher: Springer US
Published in: Optical and Quantum Electronics / Issue 2/2024
Print ISSN: 0306-8919
Electronic ISSN: 1572-817X
DOI: https://doi.org/10.1007/s11082-023-05846-x

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