Exploiting the fraternal twin nature of thermoelectrics and topological insulators in Zintl phases as a tool for engineering new efficient thermoelectric generators

MO Ogunbunmi, S Bobev - Journal of Materials Chemistry C, 2023 - pubs.rsc.org
This review article presents a radical overview of the rich chemistry and physics of Zintl
phases as it relates to their interesting structure–property relationships. In particular, it …

First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X= I, Br, Cl) for solar …

JU Rehman, M Usman, S Amjid, M Sagir… - Computational and …, 2022 - Elsevier
The structural, electronic, optical, and elastic properties of cubic inorganic-perovskites
CsSnX 3 (where X= I, Br, Cl) based on Sn were investigated using a Density Functional …

[HTML][HTML] First-principles calculations to investigate structural, electronic, optical, and magnetic properties of a scintillating double perovskite halide (Cs2LiCeCl6)

S Khawar, MQ Afzal, M Husain, N Sfina… - Journal of Materials …, 2022 - Elsevier
In this study, the investigations of structural, electronic, optical, and magnetic properties of a
scintillating double perovskite halide (Cs 2 LiCeCl 6) by using the full-potential linearized …

[HTML][HTML] First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M= Ge, Sn) for superior …

O Das, M Saiduzzaman, KM Hossain, IK Shuvo… - Results in Physics, 2023 - Elsevier
This article investigates the physical properties of lead-free tin-and germanium-based halide
perovskites under pressure via the density functional theory to use as potential photovoltaic …

[HTML][HTML] First-principles investigation of effects of defects on the physical properties of 3C-SiC under high temperatures and pressures

T Fan, W Liu, Z Ruan, Y Cao, T Ye, J Liu… - Journal of Materials …, 2022 - Elsevier
The effects of intrinsic and substitutional point defects MX (M= Li, Na, Mg, Al, K, Sc, Tb, Dy,
Ho, Er; X= C, Si) and NM X (NM= H, B, N, P, S) on the formation energy, mechanical and …

First-principles calculations to explore the metallic behavior of semiconducting lead-free halide perovskites RbSnX3 (X = Cl, Br) under pressure

MA Rashid, M Saiduzzaman, A Biswas… - The European Physical …, 2022 - Springer
The ab initio calculations of structural, electronic, mechanical, and optical properties of
rubidium-based halide perovskites RbSnX3 (X= Cl, Br) have been performed under different …

Optical and electronic properties of defect chalcopyrite ZnGa2Se4: Experimental and theoretical investigations

SG Asadullayeva, NA Ismayilova… - Solid State …, 2022 - Elsevier
The optical properties of ZnGa 2 Se 4 single crystals obtained by gas transport reaction have
been systematically explored using ellipsometry measurements and first-principles …

Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

MK Shahzad, ST Mujtaba, S Hussain, JU Rehman… - RSC …, 2022 - pubs.rsc.org
The structural, electronic, optical, and mechanical characteristics of the cubic inorganic
perovskites XZrO3 (X= Rb and K) based on Rb and K were studied using Cambridge Serial …

First-principles calculations to investigate variation in the bandgap of NaSrF3 Fluoro-Perovskite with external static isotropic pressure and its Impact on optical …

M Usman, JU Rehman, MB Tahir, A Hussain… - Computational and …, 2022 - Elsevier
The theoretical investigation of NaSrF 3 fluoro-perovskite is carried out using ultra-soft
pseudo-potential USP plane wave and Perdew Burke Ernzerhof (PBE) exchange …

First-principles calculations to investigate structural, electronic, magnetic, mechanical and thermodynamic properties of Half-Heusler alloy CoMnTe: Using GGA and …

Y Toual, S Mouchou, A Azouaoui, A Harbi… - Materials Chemistry and …, 2023 - Elsevier
In this paper, we study the structural, electronic, magnetic, mechanical and thermal
properties of Half-Heusler CoMnTe, using the Density Functional Theory (DFT) with the …