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Now showing items 11-20 of 109
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 ...
Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3
(American Institute of Physics, 2011-05-16)
The present calculations were performed using all-electron full potential linearized augmented plane wave method based on the density functional theory. We have optimized the structure of the double-cubane single crystal ...
Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
(Elsevier B.V., 2012-03)
The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi 2Si 2 and PrNi 2Ge 2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) ...
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study
(WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim., 2012-01)
The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X=La, Ce, Eu, and Y=S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the ...
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 ...
Half-metallic ferromagnetism in Al1-xCrxP and superlattices (AlP)n/(CrP)m by density functional calculations
(Elsevier, 2014-01)
Using the first-principles full-potential linear muffin-tin orbital (FP-LMTO) method based on density functional theory, we have investigated the electronic structure and magnetism of order dilute ferromagnetic semiconductor ...
Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory
(Elsevier B.V., 2012-07)
Spectral features of polycrystalline Ag 2GeS 3 samples synthesized from high-purity elements (at least 99.99 wt.% purity) in quartz ampoules evacuated to 0.1 Pa were explored. The band energy gap of Ag 2GeS 3 crystals ...
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) ...