Structural, elastic, optoelectronic and magnetic properties of $$\mathbf{CdHo }_\mathbf{2}{} \mathbf{S}_\mathbf{4}$$ CdHo 2 S 4 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 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.

DFT-investigation on anisotropy degree of electronic, optical, and mechanical properties of olivine ZnRE2S4(RE = Er, Tm) compounds

“…Ternary lanthanide chalcogenides MRE 2 Ch 4 (M: transition metal) have been a subject of intense interest not only owing to their complex structures, but also due to diversity of their physical properties revealing semiconducting nature [1,2], optical properties [3][4][5], good thermal resistance [6], thermoelectricity [7][8][9], magnetic properties [10][11][12][13][14][15][16][17], mechanical durability and high corrosion resistance [18]. Such properties make them suitable candidates for diverse applications such as photocatalysis, photoelectrochemical solar cells, infrared windows and photoconductors [19][20][21].…”