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Dispersion of the linear and nonlinear optical susceptibilities of disilver germanium sulfide from DFT calculations
(Springer Science+Business Media New York., 2013-03)
The dispersion of the linear and nonlinear optical susceptibilities is calculated for disilver germanium sulfide (Ag2GeS3) using the all-electron full potential linearized augmented plane wave (FP-LAPW) method. Calculations ...
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
(Electrochemical Science Group (ESG), 2013-08)
We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density ...
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
(Elsevier B.V., 2013)
Through the assist of the full-potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric ...
First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
(Elsevier Ltd., 2013-12)
The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were ...
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 ...
Photothermal poling of glass complexes Ag2S–Ga2S3–P2S5
(Elsevier Ltd., 2013-10)
The studies of the dc-electric field induced second harmonic generation (SHG) for fundamental wavelength of the Ag2S–Ga2S3–P2S5 using nanosecond Er:glass laser at wavelength 1540 nm and elevated temperatures (thermal poling) ...
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 ...
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 ...
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 ...