[HTML][HTML] First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B= Ti, V) perovskites
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 …
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …
An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application
This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X= I, Br, Cl) for solar …
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 …
CsSnX 3 (where X= I, Br, Cl) based on Sn were investigated using a Density Functional …
[HTML][HTML] TlBX3 (B= Ge, Sn; X= Cl, Br, I): Promising non-toxic metal halide perovskites for scalable and affordable optoelectronics
Inorganic, non-toxic metal halide perovskites are the benchmark for optoelectronic device
commercialization. Due to their significant importance, the density functional theory-based …
commercialization. Due to their significant importance, the density functional theory-based …
[HTML][HTML] First-principles calculations to investigate structural, electronic, optical, and magnetic properties of a scintillating double perovskite halide (Cs2LiCeCl6)
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 …
scintillating double perovskite halide (Cs 2 LiCeCl 6) by using the full-potential linearized …
First-principles calculations to investigate physical properties of single-cubic (Ba0. 82K0. 18)(Bi0. 53Pb0. 47) O3 novel perovskite superconductor
In the present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of
density functional theory (DFT) is utilized to investigate the various unexplored physical …
density functional theory (DFT) is utilized to investigate the various unexplored physical …
[HTML][HTML] First-principles calculations to investigate pressure-driven electronic phase transition of lead-free halide perovskites KMCl3 (M= Ge, Sn) for superior …
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 …
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 …
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
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 …
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 …
been systematically explored using ellipsometry measurements and first-principles …