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X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
(Springer Science+Business Media, LLC, 2013-02)
We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the ...
Electronic and optical properties of (Al xGa 1-x) 1-yMn yAs single crystal: A new candidate for integrated optical isolators and spintronics
(Springer Science+Business Media, LLC, 2013-01)
We have explored the electronic and optical properties of cubic (Al x Ga1-x )1-y Mn y As system using the FP-LAPW method. The unit cell has 64 atoms, so that one manganese (Mn) atom is placed in the position of gallium ...
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds
(Elsevier B.V., 2012-09)
The chemical bonding of the ZnAl 2Se 4, CdAl 2Se 4 and HgAl 2Se 4 defect chalcopyrites has been studied in the framework of the quantum theory of atoms in molecules (AIM). The GW quasi-particle approximation is used to ...
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 ...
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 ...
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. ...
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 ...
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4)
(Springer Science+Business Media New York., 2013-05)
Electronic crystal structure, bonding properties, and the electron charge densities of 2,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (2,4-DHNPH,C 13H11N3O4) crystal are theoretically investigated. Calculations are ...
Drift and diffusion component studies in cdte structure for photovoltaic application
(ESG, 2014-01)
A photovoltaic cell is designed to convert sunlight into electrical energy through the photoelectric effect. Solar cells are the most attractive source to harness solar energy; it is not only has high efficiency, but also ...
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 ...