[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 …
Investigation of the structural, elastic, electronic, and optical properties of half-heusler CaMgZ (Z= C, Si, Ge, Sn, Pb) compounds
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 …
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 …
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
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 optoelectronic, thermoelectric and elastic properties of novel lead-free halide perovskites CsRbPtX6 (X= Cl, Br and I) …
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 …
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 …
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 …
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
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 …
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)
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 …
[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 …
Optical and electronic properties of defect chalcopyrite ZnGa2Se4: Experimental and theoretical investigations
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 …