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Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.
(Soc Brasileira Quimica, 2005-01-01)
STRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the 133LYP hybrid functional level applied to periodic models have ...
Experimental and theoretical studies of photoluminescence in Zns obtained by microwave-assisted solvothermal method
(2013)
A shift of the photoluminescence (PL) emission was observed in ZnS prepared by microwave assisted solvothermal method with the increase of the time in microwave. In this work we reported a study of the optical behavior ...
Static dipole polarizabilities through density functional methods
(American Chemical Society, 1997)
Various density functionals have been tested in calculating atomic and molecular dipole polarizabilities. For atoms, it has been found that the results are not competitive with more sophisticated ab initio methods. Exchange ...
Equilibrium topology for plasmas with reversed current density.
(European Physical SocietyEspoo, 2013-07-01)
Actually, transition from positive to negative plasma current and quasi-steady-state alternated
current (AC) operation have been achieved experimentally without loss of ionization. The
large transition times suggest the ...
A BIVARIATE KUMARASWAMY-EXPONENTIAL DISTRIBUTION WITH APPLICATION
(Walter De Gruyter Gmbh, 2019-10-01)
In this paper, we introduce a new bivariate Kumaraswamy exponential distribution, whose marginals are univariate Kumaraswamy exponential. Some probabilistic properties of this bivariate distribution are derived, such as ...
Accurate prediction of the Si/SiO(2) interface band offset using the self-consistent ab initio DFT/LDA-1/2 method
(AMER PHYSICAL SOC, 2009)
We use the density functional theory/local-density approximation (DFT/LDA)-1/2 method [L. G. Ferreira , Phys. Rev. B 78, 125116 (2008)], which attempts to fix the electron self-energy deficiency of DFT/LDA by half-ionizing ...
A Note on the Prior Distributions of Weibull Parameters for the Reliability Function
(Taylor & Francis Inc, 2009-01-01)
In Bayesian Inference it is often desirable to have a posterior density reflecting mainly the information from sample data. To achieve this purpose it is important to employ prior densities which add little information to ...