Fplapw
Mostrando 1-8 de 8 artigos, teses e dissertações.
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1. Improved Electronic Structure and Optical Performance of Bi2Te3-xSex From First-principle Calculations Within TB-mBJ Exchange Potential
Using the first-principle calculations of density functional theory within the (FP-LAPW) method, we have investigated the structural, electronic and optical properties of Bi2Te3-xSex alloys with compositions x = 0, 1, 2 and 3 of Se. The generalized gradient approximation functional of Wu and Cohen (GGA-PBE) is used to calculate ground state structural parame
Mat. Res.. Publicado em: 17/11/2017
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2. Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N
Electronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew - Burke - Ernzerhof generalized parameterization of gradien
Mat. Res.. Publicado em: 01/04/2014
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3. Termodinâmica de primeiros princípios aplicada a ligas de metais de transição / Thermodynamics of first principles applied to alloys of transition metals
A termodinâmica computacional é uma ferramenta capaz de fornecer informações básicas sobre soluções e concentração de seus constituintes, em um dado sistema complexo a uma certa temperatura e pressão. Nos últimos anos, a união entre a teoria do funcional da densidade e a termodinâmica computacional tem renovado o estudo dos materiais intermetál
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 14/10/2011
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4. First-principles study of the ferromagnetic and semiconductor properties of [Mn(4,4'-bipy)( N3)2]n
Based on density functional theory, the full potential linearized augmented plane wave (FPLAPW) method is applied to study the electronic structure and the magnetic properties of the compound [Mn(4,4'-bipy)(N3)2]n. The density of states, the spin magnetic moment and the electronic band structure are calculated. The results indicate t
Brazilian Journal of Physics. Publicado em: 2007-12
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5. Electronic structure of the A3B compounds: A=Nb; B=Al,Ga,Ge,Sn and In
The electronic structure of the A15 compounds A3B A=Nb; B=Al,Ga,Ge,Sn and In is studied by means of fully relativistic full-potential linearized augmented-plane wave (FP-LAPW) calculations within the formalism of the density functional theory. Band structures and densities of states are determined for all the studied compounds. From the calculations are obta
Brazilian Journal of Physics. Publicado em: 2007-09
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6. Electronic band-edge structure, effective masses, and optical absorption of Si1-xGe x using an extended FPLAPW/VCA/LDA+U computational method
Electronic band-edge structure and optical properties of Si1-xGe x are investigated theoretically emloying a full-potential linearized augmented plane wave (FPLAPW) method. The exchange-correlation potential in the local density approximation (LDA) is corrected by an on-site Coulomb potential (i.e., within the LDA+U SIC approach) acting asymmetrically on the
Brazilian Journal of Physics. Publicado em: 2006-06
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7. Photoacoustic and transmission studies of SiC polytypes
The optical bandgap energies (OBGE) of 3C, 15R, 6H and 4H-SiC have been investigate experimentally by transmission and photoacoustic spectroscopies. The measurements were performed on 470 mum thick wafers. The OBGE obtained from both spectroscopies for different polytypes show very good agreement. In order to have a better understanding of these materials ca
Materials Research. Publicado em: 2003-01
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8. Planar force-constant method for lattice dynamics of cubic III-nitrides
Using the density-functional theory within the Full Potential Linear Augmented Plane-Wave (FP-LAPW) method, we have calculated, in this work, the equation of state, the effective charges and the phonon dispersion along [100] and [111] directions for the cubic III-Nitrides(c-BN, c-AlN, c-GaN and c-InN), including hydrostatic strains dependence. A good agreeme
Brazilian Journal of Physics. Publicado em: 2002-06