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

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.

Keywords

• ab initio
• dft
• spinels
• structural
• elastic
• optical