Structural, elastic, optoelectronic and magnetic properties of CdHo$_2$S$_4$ spinel: a first-principle study

Bulletin of Materials Science

关键词: CdHo$_2$S$_4$;    spinel rare earth;    TB-mBJ;    electronic band structure;    magnetic properties;    optical properties.;   

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

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 experimentaldata. According to the calculated elastic moduli, CdHo$_2$S$_4$ is mechanically stable with a ductile nature and a noticeableelastic anisotropy. The ferromagnetic phase of CdHo2S4 is energetically favourable compared to non-magnetic one, with ahigh magnetic moment of about 8.15 $\mu$B. The calculated band structure demonstrates that the title compound is a direct bandgap semiconductor. The TB-mBJ yields a band gap of $\sim$1.86 and $\sim$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 UVregions.

【 授权许可】

CC BY