High pressure study of structural and electronic properties of calcium chalcogenides
The structural and electronic properties of calcium chalcogenides CaX (X= S, Se, Te) under
high pressure have been investigated using the full potential linearized augmented plane …
high pressure have been investigated using the full potential linearized augmented plane …
Structural, electronic and optical properties of spinel oxides ZnAl2O4, ZnGa2O4 and ZnIn2O4
We report the systematic trends for structural, band structure, total density of states, dielectric
function, reflectivity, refractive index and loss function for the family of spinel oxides ZnB2O4 …
function, reflectivity, refractive index and loss function for the family of spinel oxides ZnB2O4 …
First-principles investigation of BNxP1− x, BNxAs1− x and BPxAs1− x ternary alloys
FEH Hassan, H Akbarzadeh - Materials Science and Engineering: B, 2005 - Elsevier
First-principles calculations have been used to investigate the structural and electronic
properties of boron ternary alloys (BNxP1− x, BNxAs1− x and BPxAs1− x) using full potential …
properties of boron ternary alloys (BNxP1− x, BNxAs1− x and BPxAs1− x) using full potential …
Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides
Exchange correlation (XC) energy functionals play a vital role in the efficiency of density
functional theory (DFT) calculations, more soundly in the calculation of fundamental …
functional theory (DFT) calculations, more soundly in the calculation of fundamental …
Ground state properties and structural phase transition of beryllium chalcogenides
FEH Hassan, H Akbarzadeh - Computational materials science, 2006 - Elsevier
The ground state properties and the structural phase transformation of beryllium
chalcogenides (BeS, BeSe, and BeTe) have been investigated using first principle full …
chalcogenides (BeS, BeSe, and BeTe) have been investigated using first principle full …
An investigation on CdS1-xTex interface compound in CdS/CdTe hetero-junction solar cells by density functional theory (DFT)
In this study, we present the structural, optical and electronic properties of zinc blende
cadmium sulfide (CdS) and cadmium telluride (CdTe) as well as the intermixed zinc blende …
cadmium sulfide (CdS) and cadmium telluride (CdTe) as well as the intermixed zinc blende …
Structural and electronic properties of matlockite MFX (MSr, Ba, Pb; XCl, Br, I) compounds
First-principles calculations have been used to study the structural and electronic properties
of technologically important matlockite compounds MFX (MBa, Sr, Pb; XCl, Br, I) using a full …
of technologically important matlockite compounds MFX (MBa, Sr, Pb; XCl, Br, I) using a full …
Theoretical characterization of hexagonal 2D Be 3 N 2 monolayers
First-principles density functional theory (DFT) calculations are performed to assess the
stability, and geometric, mechanical, optical and electronic properties of monolayer …
stability, and geometric, mechanical, optical and electronic properties of monolayer …
[HTML][HTML] Be3N2 monolayer: a graphene-like two-dimensional material and its derivative nanoribbons
C Chen, B Huang, J Wu - AIP Advances, 2018 - pubs.aip.org
Using first-principles calculations, we computationally designed a new two-dimensional (2D)
inorganic material, Be 3 N 2 monolayer with a flat hexagonal structure similar to graphene …
inorganic material, Be 3 N 2 monolayer with a flat hexagonal structure similar to graphene …
Structural, electronic, optical and thermoelectric properties of Mg3X2 (X= N, P, As, Sb, Bi) compounds
Abstract Magnesium pnictides Mg 3 X 2 (X= N, P, As, Sb, Bi) have gained importance due to
their fascinating physical properties. These compounds have been mainly studied from the …
their fascinating physical properties. These compounds have been mainly studied from the …