Browsing Journal Articles by Subject "Ab initio calculations"
Now showing items 1-11 of 11
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An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
(Elsevier B.V., 2012-09)An ab initio investigation of the optical constants of 9-Methyl-3-Thiophen- 2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystal is performed within a framework of local density ... -
Ab-initio calculations of Co-based diluted magnetic semiconductors Cd1-x Cox X (X=S, Se, Te)
(Elsevier B. V., 2010-10)Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic semiconductors composed of II-VI compounds Cd1-x Cox X (X=S, Se, Te) at x=0.25. ... -
DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2
(Elsevier B.V., 2013-05-15)The existence of α-Sr2GeN2 and β-Sr 2GeN2 were reported recently with their structural properties. In this paper, electronic and optical properties have been investigated using density functional theory. The Perdew-Burke-Ernzerhof ... -
Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
(Elsevier B.V., 2013)Results of ab initio calculations of the lattice parameter, elastic constants and some thermodynamic parameters in a wide range of pressures and temperatures are reported for the ZnSc2S4 and CdSc 2S4 cubic spinels. The ... -
Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb
(Elsevier B.V., 2013)A new quaternary Heusler alloy FeCrMnSb is identified by employing ab initio electronic structure calculations. It is stable in Y-structure which is also verified by various conditions governed by elastic constants c ij. ... -
Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP2, and InGaP2 in its chalcopyrite, CuPt and CuAu-I structures
(Elsevier Ltd., 2013)First principles calculations within the density functional theory framework were carried out to calculate electronic structures and dielectric constant predictions of InGaP2 and InAlP2 compounds. We use three arrangements ... -
First principles study of structural, electronic and magnetic properties of Mg1-xMnxTe alloys
(Elsevier B.V., 2011-08-11)Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg1-xMn xTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal ... -
The influence of the lattice relaxation on the optical properties of GaNxAs1-x alloys
(Elsevier Ltd., 2013-04)We have investigated the optical properties of the ternary alloys GaNxAs1-x (x=0.25, 0.5 and 0.75) without (we call it as case 1) and with (case 2) the lattice relaxation, using the full potential-linearized augmented plane ... -
Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
(American Scientific Publishers, 2013-01)The structural and optoelectronic properties of the cubic Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds have been calculated using a full-potential augmented plane wave plus local orbitals (FP-APW+lo) method within the ... -
Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
(Elsevier, 2014-03)The present study explores the structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂ using a pseudopotential plane-wave method in the framework of density functional ... -
Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio study
(Elsevier, 2014-01)Ab initio total energy calculations were performed to study in details the structural, elastic, electronic, chemical bonding and optical properties of Cu-based ternary oxides ACuO (A = Li, Na, K and Rb). Optimized atomic ...