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Theoretical study of MgO(001) surfaces: Pure, doped with Fe, Ca, and Al, and with and without adsorbed water
(Wiley-Blackwell, 2001-09-20)
Ab initio calculations of large cluster models have been performed in order to study water adsorption at the five-fold coordinated adsorption site on pure Mg(001) and MgO(001) surfaces doped with Fe, Ca, and Al. The geometric ...
Photoluminescence of crystalline and disordered BTO : Mn powder: Experimental and theoretical modeling
(Elsevier B.V., 2007-10-01)
Disordered and crystalline Mn-doped BaTiO3 (BTO:Mn) powders were synthesized by the polymeric precursor method. After heat treatment, the nature of visible photoluminescence (PL) at room temperature in amorphous BTO:Mn was ...
First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites
(Springer, 2009-11-01)
The photoluminescence (PL) emission from SrZrO3 (SZ) and SrTiO3 (ST) crystalline, quasi-crystalline, and quasi-amorphous samples, prepared by the polymeric precursor method, was examined by ab initio quantum mechanical ...
Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results
(Elsevier B.V. Sa, 2008-08-25)
The aim of this work is to investigate the structural properties of the (Pb1-xErx)TiO3 (PET) powders, with x varying from 0.01 to 0.08, prepared by the polymeric precursor method. Combined X-ray diffraction, Raman spectroscopy ...
Ab initio study of the EFG at the N sites in imidazole
(SPRINGER, 2008)
We study the nuclear quadrupole interaction at the nitrogen sites in the molecular and crystalline phases of the imidazole compound. We use PAW which is a state-of-the-art method to calculate the electronic structure and ...
Ab initio modelling of spin relaxation lengths in disordered graphene nanoribbons
(2019-01-01)
The spin-dependent transport properties of armchair graphene nanoribbons in the presence of extrinsic spin-orbit coupling induced by a random distribution of nickel adatoms is studied. By combining a recursive Green's ...
Pyrrolizidine alkaloids necine bases: Ab initio, semiempirical, and molecular mechanics approaches to molecular properties
(John Wiley & Sons IncNew York, 1996)