A DFT investigation of Al2XS4 (X= Hg, Mg) for energy harvesting applications

M Naseem, A Aziz, SA Aldaghfag, M Yaseen… - Journal of Physics and …, 2022 - Elsevier
The full-potential linearized augmented plane wave (FP-LAPW) approach was employed to
explore the electronic, structural, thermoelectric (TE) and optical aspects of Al 2 HgS 4 and …

Magnetic, optical, electronic, structural and thermoelectric features of A2MgS4 (A= Sm, Tb): A DFT study

A Gilani, SA Aldaghfag, M Yaseen - Journal of Physics and Chemistry of …, 2023 - Elsevier
Abstract The spinel A 2 MgS 4 (A= Sm, Tb) sulfides were analyzed by first-principle using the
WIEN2k software based on density functional theory (DFT). Dynamic stability has been …

First-principles calculations to investigate emerging double perovskites K2NaMoX6 (X= Cl, I) compounds for magnetic and optoelectronic applications

S Munir, MK Butt, SA Aldaghfag, M Yaseen… - Physica B: Condensed …, 2022 - Elsevier
In the present work, the structural, electronic, optical and mechanical properties of lead free
halide double perovskites (HDPs) K 2 NaMoX 6 (X= I, Cl) are addressed by using density …