Mechanical properties of APbX3 (A= Cs or CH3NH3; X= I or Br) perovskite single crystals
The remarkable optoelectronic and especially photovoltaic performance of hybrid organic–
inorganic perovskite (HOIP) materials drives efforts to connect materials properties to this …
inorganic perovskite (HOIP) materials drives efforts to connect materials properties to this …
A DFT investigation of CsMgX3 (X= Cl, Br) halide perovskites: electronic, thermoelectric and optical properties
The electronic, thermoelectric and optical properties of cubic CsMgX 3 (X= Cl, Br) are
performed using full potential augmented plane wave (FP-LAPW) method with the …
performed using full potential augmented plane wave (FP-LAPW) method with the …
Atomistic origin of lattice softness and its impact on structural and carrier dynamics in three dimensional perovskites
The soft lattices of lead-halide perovskites (LHPs) are responsible for their unique material
properties, including polaron formation, defect tolerance, anharmonic vibration, and large …
properties, including polaron formation, defect tolerance, anharmonic vibration, and large …
Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF3 (M = Rb, Cs) materials for renewable energy
Pressure‐dependent elasto‐mechanical, thermoelectric and thermodynamic properties of
two direct band gap halide perovskites MYbF3 (M= Rb, Cs) have been investigated using …
two direct band gap halide perovskites MYbF3 (M= Rb, Cs) have been investigated using …
Tailoring of band gap to tune the optical and thermoelectric properties of Sr1-xBaxSnO3 stannates for clean energy; probed by DFT
G Murtaza, AA AlObaid, TI Al-Muhimeed, S Al-Qaisi… - Chemical Physics, 2021 - Elsevier
The perovskite stannates Sr 1-x Ba x SnO 3 (x= 0.0, 0.25, 0.50, 0.75, 1.0) are studied
theoreticaly to explore them for energy applications. The doping of Ba changes the structural …
theoreticaly to explore them for energy applications. The doping of Ba changes the structural …
Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (X═F and Cl)
Structural, elastic, electronic, and optical properties of Cs‐based halide perovskite
compounds CsHgX3 (X═ F and Cl) are computed in the framework of density functional …
compounds CsHgX3 (X═ F and Cl) are computed in the framework of density functional …
Influence of alkaline-earth metals (B= Be, Mg, Ca) doping on the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopic studies of CsBCl3 …
In this study, we employed first-principles density functional theory (DFT) to study the
physical properties of the cubic alkali halide perovskite ABX3 (where A= Cs, B= Be, Mg, Ca …
physical properties of the cubic alkali halide perovskite ABX3 (where A= Cs, B= Be, Mg, Ca …
First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO3 perovskite oxide
SA Dar, V Srivastava, UK Sakalle… - Materials Research …, 2018 - iopscience.iop.org
Theoretical investigation on electronic structural, magnetic, mechanical and thermodynamic
properties of SrPuO 3 perovskite oxide has been accomplished within density functional …
properties of SrPuO 3 perovskite oxide has been accomplished within density functional …
Physical properties of rare earth perovskites CeMO3 (M= Co, Cu) in the context of density functional theory
This study deals with the density functional theory to investigate the physical properties of
rare earth oxides CeMO 3 (M= Co, Cu) by addressing the role of metal (Co/Cu) substitution …
rare earth oxides CeMO 3 (M= Co, Cu) by addressing the role of metal (Co/Cu) substitution …
Pressure induced electronic, optical and thermoelectric properties of cubic SrZrO3: DFT investigation
FP-LAPW method is used to determine the electronic, optical, and thermoelectric
characteristics of the SrZrO 3. The band structure (BS) plot reveals indirect (Γ-M) energy gap …
characteristics of the SrZrO 3. The band structure (BS) plot reveals indirect (Γ-M) energy gap …