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Fotoluminescência do CaMoO4, MgTiO3 e b-ZnMoO4: um estudo teórico
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Química - PPGQCâmpus São Carlos, 2015-03-06)
In this work, calcium molybdate (CaMoO4) crystals, MgTiO3 (MTO) thin films and beta zinc molybdate (b-ZnMoO4) microcrystals were
synthesized by the different methods and structurally characterized X-ray diffraction (XRD), ...
Electronic structure and optical properties of BaMoO4 powders
(Elsevier B.V., 2010-03-01)
Barium molybdate (BaMoO4) powders were synthesized by the co-precipitation method and processed in microwave-hydrothermal at 140 degrees C for different times. These powders were characterized by X-ray diffraction (XRD), ...
Electronic structure and optical properties of BaMoO4 powders
(Elsevier B.V., 2010-03-01)
Barium molybdate (BaMoO4) powders were synthesized by the co-precipitation method and processed in microwave-hydrothermal at 140 degrees C for different times. These powders were characterized by X-ray diffraction (XRD), ...
Shape controlled synthesis of CaMoO4 thin films and their photoluminescence property
(Academic Press Inc. Elsevier B.V., 2008-05-01)
CaMoO4 (CMO) disordered and ordered thin films were prepared by the complex polymerization method (CPM). The films were annealed at different temperatures and time in a conventional resistive furnace (RF) and in a microwave ...
Shape controlled synthesis of CaMoO4 thin films and their photoluminescence property
(Academic Press Inc. Elsevier B.V., 2008-05-01)
CaMoO4 (CMO) disordered and ordered thin films were prepared by the complex polymerization method (CPM). The films were annealed at different temperatures and time in a conventional resistive furnace (RF) and in a microwave ...
Ab initio calculation of the BCC Fe-Al-Mo (Iron-Aluminum-Molybdenum) phase diagram: Implications for the nature of the tau(2) phase
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)
The metastable phase diagram of the BCC-based ordering equilibria in the Fe-Al-Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) ...
Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of “universality” features
(Pergamon-Elsevier Science Ltd, 2017-08-21)
We present a theoretical analysis of the equation of state (EOS) of metals using a quasi-harmonic Einstein model with a dimensionless cohesive energy versus distance function (F(z)) involving the Wigner-Seitz radius and a ...
Exploratory conformational analysis of N-acetyl-L-tryptophan-N-methylamide. An ab initio study
(Elsevier Science, 2003-08-01)
The full conformational space of N-acetyl-L-tryptophan-N-methylamide was explored by ab initio MO computations. On the Ramachandran hypersurface of four independent variables E = E(φ, Ψ, χ1, χ2), 36 conformers were located ...
Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material
(Springer/Plenum Publishers, 2018-05)
We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear ...