Exploring the structural, opto-electronics and elastic properties of fluoro-perovskites KXF3 (X= Ir, Rh): A first-principles study
The present study contains the information about the spin polarization, structural, optical and
mechanical behavior of KXF 3 (X= Ir, Rh) compounds, which were ascertained using method …
mechanical behavior of KXF 3 (X= Ir, Rh) compounds, which were ascertained using method …
DFT insight on stability, optoelectronic, and thermoelectric features of Na3XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications
MM Al‐Anazy, A Ayyaz, G Murtaza… - … Journal of Quantum …, 2024 - Wiley Online Library
The structural stability, elastic, optoelectronic, and thermoelectric characteristics of anti‐
perovskites Na3XO (X= Cu, Ag) have been studied using density functional theory (DFT) …
perovskites Na3XO (X= Cu, Ag) have been studied using density functional theory (DFT) …
First-principles calculations to investigate structural, electronic, magnetic, optical, mechanical and thermoelectric properties of rare-earth aluminate perovskite XAlO3 …
BO Alsobhi - Materials Chemistry and Physics, 2023 - Elsevier
The spin-polarized full-potential linearized augmented plane wave (FP-LAPW) approach
based on density functional theory (DFT) is used to investigate the structural, electronic …
based on density functional theory (DFT) is used to investigate the structural, electronic …
Tuning of band gap and enhancing electronic properties of CsSnBr3 under high pressure for optoelectronic applications
BO Alsobhi, A Almeshal - Computational Condensed Matter, 2024 - Elsevier
Recently, inorganometallic halide perovskite semiconductors have emerged as promising
candidate for novel industrial demands like optoelectronic devices and photovoltaic (PV) …
candidate for novel industrial demands like optoelectronic devices and photovoltaic (PV) …
A systematic DFT study of the structural, electronic and magnetic properties of 3d transition metal based double perovskites Rb2MCl6 (M= V, Cr, Mn)
BO Alsobhi - Materials Today Communications, 2024 - Elsevier
Transition-metal-based halide double perovskites constitute a new fascinating playground
for investigating the deep relationship between the crystal structure, unique physical …
for investigating the deep relationship between the crystal structure, unique physical …
Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt) ScSb with narrow bandgap
HEMM Saad, BO Alsobhi - Computational Condensed Matter, 2023 - Elsevier
Based on DFT-GGA, we investigate the structural, optoelectronic, and thermoelectronic
properties of half-Heusler alloys TScSb (T= Ni, Pd, Pt). The optimizations confirm that TScSb …
properties of half-Heusler alloys TScSb (T= Ni, Pd, Pt). The optimizations confirm that TScSb …
Structural, optical and electrical properties study of (Na0. 5La0. 5) CaTi2O6 for possible industrial applications
An A site disordered rare earth-based perovskite-derived structured new compound is
synthesized using low-cost solid-state reaction method. The phase formation of the desired …
synthesized using low-cost solid-state reaction method. The phase formation of the desired …
Mechanical, optoelectronic and thermoelectronic properties of double perovskites halides Rb2TCl6 [T= V, Cr, Mn] for optoelectronics and thermoelectronic …
BO Alsobhi - Journal of Physics and Chemistry of Solids, 2024 - Elsevier
Recent research studies have generated stable lead-free inorganic double perovskites
halides (A 2 TX 6), replacing Pb 2+-containing compounds' risky and unstable structures …
halides (A 2 TX 6), replacing Pb 2+-containing compounds' risky and unstable structures …
A DFT study to explore structural, electronic, optical and mechanical properties of lead-free Na2MoXO6 (X= Si, Ge, Sn) double perovskites for photovoltaic and …
A Khan, NU Khan, A Nawaz, K Ullah… - … and Theoretical Chemistry, 2024 - Elsevier
In this study we have performed DFT based calculations on lead-free Na 2 MoXO 6 (X= Si,
Ge, and Sn) double perovskites (DPs) for photovoltaic and optoelectronic applications …
Ge, and Sn) double perovskites (DPs) for photovoltaic and optoelectronic applications …
Structural, magnetic, electronic, optical and mechanical properties of actinide perovskite oxides XAnO3 [X= Cs+, Ba2+; An= Np5+, Np4+]: GGA, GGA+ U and GGA+ U+ …
BO Alsobhi - Journal of Molecular Graphics and Modelling, 2024 - Elsevier
First-principles density functional theory (DFT)-based calculations were performed to
investigate the structural, magnetic, electronic, optical and mechanical properties of two …
investigate the structural, magnetic, electronic, optical and mechanical properties of two …