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Ab initio calculation of aluminum impurities in MgSiO3 under pressure.
(Sociedade Brasileira de Pesquisas em Materiais.Campos do Jordão, 2013-09-29)
Ferrosilicate perovskite (Mg,Fe)SiO3 is the most abundant minerals in the Earth’s lower
mantle, containing high concentration of iron. The study of properties of this material
under high pressures and high temperatures ...
Diffusion calculations with two atomic models in h.c.p Zr-Nb diluted alloys
(Elsevier Science Sa, 2017-08)
In this work we perform a comparison of atomic diffusion multi-frequency models for h.c.p. lattices. Specifically, in diluted h.c.p. αZr-Nb alloy, we calculate, the tracer self- and impurity diffusion coefficients, with ...
Ab initio study of thermoelectric properties of doped SnO2 superlattices
(Journal of Solid State Chemistry, 2018)
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 ...
Ab initio study and NMR analysis of the complexion of citric acid with ion lithium
(Elsevier B.V., 2014)
Optimizing configurations for determining the magnetic model based on ab initio calculations
(Cornell University, 2020-06)
In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective ...
Xeractinol - A new flavanonol C-glucoside from Paepalanthus argenteus var. argenteus (Bongard) Hensold (Eriocaulaceae)
(Soc Brasileira Quimica, 2007-01-01)
New compound isolated from methanolic extract from the leaves of Paepalanthus argenteus var. argenteus (Bongard) Hensold was characterized as xeractinol, a new dihydroflavonol C-glucoside. The structure was elucidated on ...
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 ...