Browsing School of Materials Engineering (Articles) by Subject "DFT"
Now showing items 1-20 of 24
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Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide
(Elsevier B.V., 2013)The present work explores the electronic and magnetic properties of Ce 1-xFexO2 (x = 0.125 and 0.06) with and without oxygen vacancies by full potential linear augmented plane wave method (FPLAPW) based on density functional ... -
Bismuth in gallium arsenide: Structural and electronic properties of GaAs 1-xBi x alloys
(Elsevier Inc., 2012-02)The structural and electronic properties of cubic GaAs 1-xBi x alloys with bismuth concentration 0.0, 0.25, 0.50, 0.75 and 1.0 are studied using the 'special quasi-random structures' (SQS) approach of Zunger along with the ... -
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
(Elsevier, 2014)Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, ... -
DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
(Elsevier B.V., 2012-12)A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is ... -
Disorder dependent half-metallicity in Mn2CoSi inverse Heusler alloy
(Elsevier Ltd., 2013)Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin ... -
Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
(Elsevier B.V., 2012-03)The electronic properties of ABAs 2 (A = Zn, Cd; B = Ge, Sn) compounds have been investigated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method with an aim to study the effect ... -
Effect of increasing tellurium content on the electronic and optical properties of cadmium selenide telluride alloys CdSe1-xTe x: An ab initio study
(Elsevier B.V., 2011-06-16)An all electron full potential linearized augmented plane wave method, within a framework of GGA (EV-GGA) approach, has been used for an ab initio theoretical study of the effect of increasing tellurium content on the band ... -
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
(Elsevier Inc., 2011-08)From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the ... -
Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation
(Elsevier BY., 2013-09)The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions ... -
Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
(Elsevier Ltd., 2012-06)The X-ray diffraction for Li 0.50Co 0.25TiO(PO 4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of ... -
Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density functional approach
(Electrochemical Science Group (ESG), 2013-08)Structural optimization of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid single crystal was performed by minimizing the forces which act on the atoms. The optimized geometry was used to perform the theoretical study of ... -
Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
(American Scientific Publishers, 2013-04)Ag₂In₂GeS₆ and Ag₂InSiS₆ are two interesting quaternary-sulfide single crystals. Starting from our previous investigation on Ag₂In₂GeS₆ single crystals, the Ag₂In₂SiS₆ is investigated here. We demonstrate the effect of ... -
Electronic structure, electronic charge density and optical properties analyses of Rb₂Al₂B₂O₇ compound: DFT
(ESG, 2014-01)We have presented an analysis of some important electronic and optical characteristics of the Rb₂Al₂B₂O₇ compound, based on the ab initio calculations of its electronic band structure, electronic charge density and dielectric ... -
Emergence of half metallicity in Cr-doped GaP dilute magnetic semiconductor compound within solubility limit
(Elsevier B.V., 2012-09)The electronic and magnetic properties of Ga 1- xCr xP dilute magnetic semiconductor (DMS) compound for dopant concentration, x = 0.25, 0.125, 0.06 and 0.03 have been investigated using WIEN2k implementation of full potential ... -
First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
(Electrochemical Science Group (ESG), 2013)Electronic structure, optical properties and electronic charge density of transition metal oxide, AgAlO2 as active photocatalyst are calculated using full potential linearize augmented plane wave (FP-LAPW) method within ... -
First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals
(Elsevier/NORTH-HOLLAND, 2014-02)The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave ... -
First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
(Elsevier Ltd., 2013-11)We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (A=P, As and Sb) based on density-functional theory using the local density ... -
Influence of varying Germanium content on the optical function dispersion of Fe 2MnSi xGe 1-x: An ab initio study
(Elsevier B.V., 2013-01)The optical dielectric functions of Fe 2MnSi 1-xGe x alloys for selected concentrations (x=0.0, 0.25, 0.5, 0.75 and 1.0) were investigated. The ferromagnetic Fe 2MnSi xGe 1-x is semiconducting with optical band gaps 0.507, ... -
Shift of band gap from direct to indirect and optical response of lif under pressure
(World Scientific Publishing Co. Pte Ltd, 2013-04)We hereby are reporting the transition pressure at which lithium fluoride (LiF) compound transforms from direct band gap to indirect band gap insulator on the basis of FP-LAPW calculations. The fundamental band gap of LiF ... -
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds
(Elsevier, 2014-04)KMF₃ (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are ...