DFT analysis of Cs2NaBiCl6, Cs2NaBiBr6, and Cs2NaBiI6 perovskites for optoelectronic and thermoelectric applications

Autor: Ouhammou, A., Fazouan, N., Es-Smairi, A., Khuili, M., Atmani, E.H.

Publikováno v: In Computational and Theoretical Chemistry August 2024 1238

DFT study of rare earth (Tm, Yb, Ce) doped ZnO: structural, optoelectronic and electrical properties

Autor: Khuili, M., Fazouan, N., Makarim, H. Abou El, Atmani, E. H., Rai, D. P., Houmad, M.

A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented in Wien2K

Externí odkaz: http://arxiv.org/abs/2004.10728

A first-principles study of mechanical, thermodynamics, optical, and thermoelectric characteristics of hexagonal CsGeX3 (X=Cl, Br, I) Perovskites.

Autor: Maskar, E., Lamrani, A. Fakhim, Belaiche, M., ES-SEMYHY, Mountaser, Khuili, M., Prasad, Mattipally, Sivakumar, J., Laref, Amel, Rai, D. P.

Publikováno v: International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics; 11/20/2024, Vol. 38 Issue 29, p1-16, 16p

First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

Autor: Al-Qaisi, Samah, Rai, D.P., Haq, Bakhtiar Ul, Ahmed, R., Vu, Tuan V., Khuili, M., Tahir, Sohail Afzal, Alhashim, Hala H.

Publikováno v: In Materials Chemistry and Physics 15 January 2021 258

First-principles calculations of rare earth (RE=Tm, Yb, Ce) doped ZnO: Structural, optoelectronic, magnetic, and electrical properties

Autor: Khuili, M., Fazouan, N., El Makarim, H. Abou, Atmani, E.H., Rai, D.P., Houmad, M.

Publikováno v: In Vacuum November 2020 181