Structural, elastic, optoelectronic and magnetic properties of CdHo2S4 spinel: A first-principle study

Abstract

We report the results of the full-potential linearized augmented plane wave (FP-LAPW) calculations on the structural, elastic, optoelectronic and magnetic properties of CdHo2S4 spinel. Both the generalized gradient approximation (GGA) and Trans-Blaha modified Becke-Johnson potential (TB-mBJ) are used to model the exchange-correlation effects. The computed lattice parameter, internal coordinate and bulk modulus are in good agreement with the existing experimental data. According to the calculated elastic moduli, CdHo2S4 is mechanically stable with a ductile nature and a noticeable elastic anisotropy. The ferromagnetic phase of CdHo2S4 is energetically favourable compared to non-magnetic one, with a high magnetic moment of about 8.15 μB. The calculated band structure demonstrates that the title compound is a direct band gap semiconductor. The TB-mBJ yields a band gap of 1.86 and 2.17eV for the minority and majority spins, respectively. The calculated optical spectra reveal a strong response in the energy range between the visible light and the extreme UV regions.