A DFT insight into structural, mechanical, elasto-acoustic, and anisotropic properties of AePdH3 (Ae= Ca, Sr, Ba) perovskites under pressure
A systematic ab initio study within the density functional theory is employed to investigate the
structural, mechanical, elasto-acoustic, and anisotropic properties of AePdH 3 (Ae= Ca, Sr …
structural, mechanical, elasto-acoustic, and anisotropic properties of AePdH 3 (Ae= Ca, Sr …
First-principles calculations to investigate effect of X+ cations variation on structural, mechanical, electronic and optical properties of the XCdCl3 chloroperovskites
The structural, elastic, mechanical and optoelectronic properties of XCdCl 3 (X= Na, K, Rb
and Cs) chloroperovskites have been investigated by using the Density Functional Theory …
and Cs) chloroperovskites have been investigated by using the Density Functional Theory …
First-principles calculation to investigate electronic, optical, and mechanical properties of halide perovskite LiABr3 (A= Ca, Sr, and Ba) for optoelectronic technologies
This study thoroughly explored the physical properties of LiABr 3 (A= Ca, Sr, and Ba) cubic
perovskites using first-principles density-functional theory. The computed lattice parameters …
perovskites using first-principles density-functional theory. The computed lattice parameters …
Pressure induced physical variations in the lead free fluoropervoskites XYF3 (X= K, Rb, Ag; Y= Zn, Sr, Mg): optical materials
The optical and electronic properties of fluoro-perovskites XYF 3 (X= K, Ag, Rb; Y= Zn, Sr,
Mg) were investigated under pressure ranging from 0 to 50 GPa, utilizing full potential …
Mg) were investigated under pressure ranging from 0 to 50 GPa, utilizing full potential …
Hydrostatic pressure response of semiconducting GaSb applying a semi-empirical approach
NB Mohammed, N Bioud, N Benchiheub - Computational Condensed …, 2024 - Elsevier
In addition to experimental investigations, semi-empirical approaches prove valuable for
replicating experimental results and predicting material behavior under high-pressure …
replicating experimental results and predicting material behavior under high-pressure …
Investigation of Pressure-Dependent Electronic and Optical Properties of Double Perovskites Cs2AgXY6 (X = Bi, In; Y = Cl, Br)
The electronic, optical and structural properties of Cs 2 AgXY 6 (X= Bi, In; Y= Cl, Br), were
investigated under external pressure (0–50 GPa) using the full potential density functional …
investigated under external pressure (0–50 GPa) using the full potential density functional …
Study of hydrostatic pressure effect on structural, mechanical, electronic and optical properties of KMgF3, K 0. 5 Na 0. 5 MgF3 and NaMgF3 cubic fluoro-perovskites …
The importance of fluoro-perovskites, especially KMgF3 and NaMgF3, for the industrial
technology is indisputable. The flagrant lack of adequate information on K 0. 5 Na 0. 5 MgF3 …
technology is indisputable. The flagrant lack of adequate information on K 0. 5 Na 0. 5 MgF3 …
First-principles predictions of the physical properties of GaNxAs1–x: Materials for futuristic optoelectronic devices
Abstract Knowledge of the physical properties of a material is crucial to realising its practical
technological applications. In this regard, a study related to phase stability, transition …
technological applications. In this regard, a study related to phase stability, transition …
Ab-initio study on the phase transition, elastic, optoelectronic, and thermodynamic properties of GaAs1-xSbx
In this study, structural properties of the zinc-blende (B3) phase and its transition pressure
and other important physical properties of GaAs, GaSb compounds, and their mutual alloys …
and other important physical properties of GaAs, GaSb compounds, and their mutual alloys …
[HTML][HTML] Theoretical Study of Quaternary nBp InGaAsSb SWIR Detectors for Room Temperature Condition
T Manyk, J Rutkowski, M Kopytko, K Kłos, P Martyniuk - Materials, 2024 - mdpi.com
This paper presents a theoretical analysis of an nBp infrared barrier detector's performance
intended to operate at a room temperature (300 K) based on AIIIBV materials—In1-x Ga x …
intended to operate at a room temperature (300 K) based on AIIIBV materials—In1-x Ga x …