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A DFT study of the structural, optoelectronic, elastic, and thermodynamic properties of the tetragonal monochalcogenide InTe
In this research paper, the application of density functional theory by the full-potential
linearized augmented plane wave method integrated with the Wien2k code has enabled us …
linearized augmented plane wave method integrated with the Wien2k code has enabled us …
A computational study for mechanical, thermoelectric and optoelectronic applications of BiAlO3 under static pressure
Inorganic perovskites have a wide area of applications in low-cost optical and thermal
applications. This manuscript aims to present Structural, mechanical, electronic, optical, as …
applications. This manuscript aims to present Structural, mechanical, electronic, optical, as …
Impacts of do** cadmium atoms on the mechanical properties of (n, 0) zigzag SWCNTs: DFT approach
The elastic constants and elastic modulus of un-doped and Cd-doped (4–6, 0) zigzag
SWCNTs with different diameters are studied by density functional theory. This research has …
SWCNTs with different diameters are studied by density functional theory. This research has …
Computational study of the structural, electronic, optical, and thermoelectric properties of (Ag, B, I) doped Cs2PdBr6 compound
This investigation explores the properties of pure lead-free Cesium Hexabromopalladate
(IV), Cs 2 PdBr 6, and Cs 2 PdBr 6-x Y x (Y= Ag, B, I)(x= 0.2496) compounds using the …
(IV), Cs 2 PdBr 6, and Cs 2 PdBr 6-x Y x (Y= Ag, B, I)(x= 0.2496) compounds using the …
Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X= Zr, Hf) for …
RM Khalil, MI Hussain, A Raza, R Fatima… - Journal of Molecular …, 2025 - Springer
Methods We made these calculations by employing first-principles approach rooted in
density functional theory (DFT) and utilizing the Perdew-Burke-Ernzerhof-Generalized …
density functional theory (DFT) and utilizing the Perdew-Burke-Ernzerhof-Generalized …
Thermodynamic optoelectronic and photovoltaic properties of Al-doped boron arsenide alloy
I Amghar, M Ziati, A Boubekraoui… - Physica Scripta, 2024 - iopscience.iop.org
This study investigates the electronic, optical, thermoelectric, and thermodynamic properties
of BAs using Density Functional (DFT) and Semi-Classical Boltzmann theories. The band …
of BAs using Density Functional (DFT) and Semi-Classical Boltzmann theories. The band …
Correlation between mechano-electronic features and scattering rates using deformation potential theory
This research paper provides valuable insight into the electronic, mechanical and transport
properties of the Sr 2 RuO 2 F 2 compound. The study shows that the Sr 2 RuO 4 compound …
properties of the Sr 2 RuO 2 F 2 compound. The study shows that the Sr 2 RuO 4 compound …
First-principles study of electronic and elastic properties of taenite NiFe alloy
RA Saheed, TO Roy-Layinde, AJ Laoye… - Solid State …, 2024 - Elsevier
Structural, elastic, and electronic properties of taenite NiFe alloy was investigated using
Perdew Burke-Enzenhorf exchange correlation functional within the generalized gradient …
Perdew Burke-Enzenhorf exchange correlation functional within the generalized gradient …
Structural, optoelectronic, thermoelectric, and thermodynamic properties of novel copper-based halide double perovskites Cs 2 CuXCl 6 (X= Sb, As, Bi): First …
In the present investigation, a complete physical study of electronic structure, optical,
thermoelectric and thermodynamic properties have been done on a set of three lead-free …
thermoelectric and thermodynamic properties have been done on a set of three lead-free …