Ab-initio DFT-FP-LAPW/TB-mBJ/LDA-GGA investigation of structural and electronic properties of MgxZn1− xO alloys in Würtzite, Rocksalt and Zinc-Blende phases
We report on ab-initio DFT/FP-LAPW/TB-mBJ/GGA and LDA investigation of structural and
electronic properties of Mg x Zn 1− x O alloys in Würtzite (WZ), Rocksalt (RS) and Zinc …
electronic properties of Mg x Zn 1− x O alloys in Würtzite (WZ), Rocksalt (RS) and Zinc …
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 …
First principle calculation of physical properties of barium based chalcogenides BaM4S7 (M= Ga, Al); a DFT, DFT-D and hybrid functional HSE06 study
A Benghia, T Dahame, B Bentria - Optical Materials, 2016 - Elsevier
The electronic structure, elastic and optical properties have been calculated for the novel
nonlinear optical (NLO) crystals BaQ 4 S 7 (Q= Ga, Al) using plane wave pseudo-potential …
nonlinear optical (NLO) crystals BaQ 4 S 7 (Q= Ga, Al) using plane wave pseudo-potential …
Bandgap bowing parameters of III-nitrides semiconductors alloys
We report on a theoretical investigation of energy band gaps of III-nitrides, InN, GaN, AlN
and their alloys, In x Ga 1-x N, In x Al 1-x N and Al x Ga 1-x N. Our theoretical framework is …
and their alloys, In x Ga 1-x N, In x Al 1-x N and Al x Ga 1-x N. Our theoretical framework is …
Phase Behavior of TmVO4 under Hydrostatic Compression: An Experimental and Theoretical Study
E Bandiello, D Errandonea, J Gonzalez-Platas… - Inorganic …, 2020 - ACS Publications
We present a structural and optical characterization of magnetoelastic zircon-type TmVO4 at
ambient pressure and under high pressure. The properties under high pressure have been …
ambient pressure and under high pressure. The properties under high pressure have been …
DFT study of structural, electronic, thermoelectric and elastic properties of KPdX3 (X= F, Cl, Br, and I) perovskites
Over the last two decades, perovskites have attracted researchers' attention due to their
fascinating physical properties for different components in the electronic industry. Here, we …
fascinating physical properties for different components in the electronic industry. Here, we …
Theoretical study of strained GaNAsBi/GaAs quantum structures for application in infrared range
The present work aims to investigate the effect of strain on the optoelectronic properties of
GaNAsBi/GaAs (100) heterostructure by using the band anti-crossing model coupled with kp …
GaNAsBi/GaAs (100) heterostructure by using the band anti-crossing model coupled with kp …
Thermodynamic and optoelectronic properties of GaAs (1− x) Mx (M= Fe, Cu) ternary compounds via first principles
PG Gonzales-Ormeño, MA Mendoza… - Materials Today …, 2022 - Elsevier
The electronic structure, band structure and optical properties of compounds GaAs (1− x) M
x (M= Fe, Cu), for x= 0. 25, 0.75, and 1 are discussed via Full-potential linearized augmented …
x (M= Fe, Cu), for x= 0. 25, 0.75, and 1 are discussed via Full-potential linearized augmented …
Structural and elastic properties of zinc-blende and wurtzite InN1-xBix alloys
M Zhang, C Zhang, D Liang, R Zhang, P Lu… - Journal of Alloys and …, 2017 - Elsevier
Structural and elastic properties of InN 1-x Bi x alloys in both zinc-blende and wurtzite
phases are studied by using first-principle calculations. Two different Bi-atom arrangements …
phases are studied by using first-principle calculations. Two different Bi-atom arrangements …
First-principles investigation of structural and electronic properties of TlxAl1−xP ternary alloys
S Erden Gulebaglan - Journal of Taibah University for Science, 2021 - Taylor & Francis
In this study, the structural and electronic properties of semiconductor Tl x Al1− x P alloys
were derived from minimum total energy by using Density Functional Theory with Local …
were derived from minimum total energy by using Density Functional Theory with Local …