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

We report the results of the full-potential linearized augmented plane wave (FP-LAPW) calculations on the structural, elastic, optoelectronic and magnetic properties of CdHo 2 S 4 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, CdHo 2 S 4 is mechanically stable with a ductile nature and a noticeable elastic anisotropy. The ferromagnetic phase of CdHo 2 S 4 is energetically favourable compared to non-magnetic one, with a high magnetic moment of about 8.15 μ B . 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 ∼ 2.17 eV 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.