[HTML][HTML] First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B= Ti, V) perovskites

MHK Rubel, MA Hossain, MK Hossain, KM Hossain… - Results in Physics, 2022 - Elsevier
This study has explored numerous physical properties of CaPd 3 Ti 4 O 12 (CPTO) and
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …

Investigation of the structural, elastic, electronic, and optical properties of half-heusler CaMgZ (Z= C, Si, Ge, Sn, Pb) compounds

A Saim, F Belkharroubi, FZ Boufadi, I Ameri… - Journal of Electronic …, 2022 - Springer
The structural, elastic, electronic, and optical properties of half-Heusler CaMgZ (Z= C, Si, Ge,
Sn, Pb) compounds are investigated herein. Density functional theory based on the full …

[HTML][HTML] First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI (X= Na, K, Rb)

QQ Liang, DY Hu, TY Tang, HX Gao, SQ Wu… - Journal of Materials …, 2023 - Elsevier
The stability, electronic, optical and thermodynamic properties of X 3 OI (X= Na, K, Rb) have
been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal …

An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application

M Ali, Z Bibi, MW Younis, M Mubashir, M Iqbal, MU Ali… - Solar Energy, 2024 - Elsevier
This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …

First-principles calculations to investigate optoelectronic, thermoelectric and elastic properties of novel lead-free halide perovskites CsRbPtX6 (X= Cl, Br and I) …

A Harbi, S Bouhmaidi, RK **ak, L Setti… - Physica B: Condensed …, 2023 - Elsevier
The tunability and stability of halide perovskites have made them promising for a large
number of applications. In this study, the optoelectronic and thermoelectric properties of …

[HTML][HTML] First-principles calculations to investigate mechanical, thermoelectric and optical performance of inorganic double perovskites Rb2AgAlZ6 (Z= Br, I) for energy …

A Mera, T Zelai, SA Rouf, NA Kattan… - Journal of Materials …, 2023 - Elsevier
The clean and green energy is a merging technology of advanced era to achieve the
demands of energy requirements. For this purpose, the double perovskites Rb 2 AgAlZ 6 (Z …

First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X= Cl, Br and I) for optoelectronic and thermoelectric applications

S Bouhmaidi, A Harbi, RK **ak, A Azouaoui… - Computational and …, 2023 - Elsevier
In this study, novel lead-free double perovskites CsInSbAgX 6 (X= Cl, Br and I) are proposed
and theoretically investigated for the first time for their potential application in optoelectronic …

[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 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 …

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 …