Affiliation:
1. 1 Laboratoire des matériaux et développement durable Djillali Liabès University , Sidi bel Abbes , Algeria
Abstract
Abstract
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.
Subject
General Materials Science
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