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

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/040/06/1105-1110

• # Keywords

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

• # 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 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.

• # Author Affiliations

1. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara, Algeria
2. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310 Skudai, Johor, Malaysia
3. New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic
4. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Sétif, Algeria
5. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

• # Bulletin of Materials Science

Volume 44, 2021
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020