<abstract xmlns="http://www.w3.org/1999/xhtml">

This research explored the crystal structure, mechanical and elastic, electronic, magnetic, and optical properties of spinel compoundsATi2S4 (A=Ca, Sr and Ba). The ferromagnetic phase of the compounds was found to be stable, and FP-LAPW method within density functional theory (DFT) was used to calculate and compare the lattice constant a, bulk modulus B0, and its pressure derivative B'. The exchange-correlation potential was also treated with both the GGA and TB-mBJ potential approximation. The results of the study showed that the examined spinels exhibit half-metallic behavior, which makes them a potential material for use in spintronic and optoelectronic devices.
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This research explored the crystal structure, mechanical and elastic, electronic, magnetic, and optical properties of spinel compoundsATi2S4 (A=Ca, Sr and Ba). The ferromagnetic phase of the compounds was found to be stable, and FP-LAPW method within density functional theory (DFT) was used to calculate and compare the lattice constant a, bulk modulus B0, and its pressure derivative B'. The exchange-correlation potential was also treated with both the GGA and TB-mBJ potential approximation. The results of the study showed that the examined spinels exhibit half-metallic behavior, which makes them a potential material for use in spintronic and optoelectronic devices.

Structural, Mechanical, Elastic, Electronic, Magnetic and Optical Properties of Spinel Compounds ATi2S4 (A=Ca, Sr and Ba): AB Initio Study

Laboratoire des matériaux et développement durable Djillali Liabès University

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural, Mechanical, Elastic, Electronic, Magnetic and Optical Properties of Spinel Compounds ATiS (A=Ca, Sr and Ba): AB Initio Study

This research explored the crystal structure, mechanical and elastic, electronic, magnetic, and optical properties of spinel compoundsATi2S4 (A=Ca, Sr and Ba)....

Structural, Mechanical, Elastic, Electronic, Magnetic and Optical Properties of Spinel Compounds ATi₂S₄ (A=Ca, Sr and Ba): AB Initio Study

Published Online: Dec 06, 2023

Page range: 21 - 40

Received: May 15, 2023

Accepted: Jun 29, 2023

DOI: https://doi.org/10.2478/awutp-2023-0003

Keywords
Ab initio, DFT, spinels, structural, elastic, optical

© 2023 Mohammed Nadir Bousahla et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural, Mechanical, Elastic, Electronic, Magnetic and Optical Properties of Spinel Compounds ATi2S4 (A=Ca, Sr and Ba): AB Initio Study

Published Online: Dec 06, 2023

Page range: 21 - 40

Received: May 15, 2023

Accepted: Jun 29, 2023

DOI: https://doi.org/10.2478/awutp-2023-0003

KeywordsAb initio, DFT, spinels, structural, elastic, optical

© 2023 Mohammed Nadir Bousahla et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural, Mechanical, Elastic, Electronic, Magnetic and Optical Properties of Spinel Compounds ATi₂S₄ (A=Ca, Sr and Ba): AB Initio Study

Keywords
Ab initio, DFT, spinels, structural, elastic, optical