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Estudo de primeiros princípios da estabilidade e funcionalização da superfície e nanofitas de carbeto de silício
(Universidade Federal de Santa Maria, 2014-10-24)
We use first principles calculations based upon the density functional theory to
investigate the stability, geometry, electronic and magnetic properties of cibic silicon
carbide (SiC) surfaces aligned along the (001) ...
Cálculos de primeiros princípios em isolantes topológicos: HgTe/CdTe
(Universidade Federal de Santa Maria, 2014-12-15)
The observation of the quantum spin Hall effect in the HgTe/CdTe heterostructure triggered
the study of materials exhibiting a spin polarized electronic current at their surfaces/
interfaces. These states are topologically ...
Estudo teórico de nanodomínios de grafeno e siliceno em carbeto de silício
(Universidade Federal de Santa Maria, 2018-02-20)
In this work the structural, optical and electronic properties of hexagonal monolayer compounds
of silicon carbide (h-SiC) in pristine form and in the presence of defects like graphene (h-
SiC-C) and silicene (h-SiC-Si) ...
Estudo de impureza de európio em PbSe e PbTe. Uma investigação de primeiros princípios
(Universidade Federal de Santa Maria, 2014-01-30)
In this work properties were studied the structural, electronic and magnetic semiconductors
PbSe and PbTe doped with europium (Eu) in the crystalline phase. The
investigation is performed within the density functional ...
Estudo teórico das propriedades fotocatalíticas das ftalocianinas
(Universidade Federal de Santa Maria, 2019-02-20)
Phtalocyanines constitute a class of aromatic molecules that have been used by industry mainly
as dyes or pigments. More recently different Phtalocyanine derivatives were synthesized and are
been employed to fabricate ...
Teoria do funcional da densidade acoplada ao modelo de Hubbard de uma banda aplicada ao supercondutor La2−xSrxCuO4
(Universidade Federal de Santa Maria, 2020-09-15)
In this work we present the results of a methodology that combines first-principle Density
Functional Theory calculations with the Green’s functions method in order to treat strongly
correlated electronic systems. The ...
Estudo das propriedades estruturais, eletrônicas e termoelétricas de nanofios de PbSe e PbTe
(Universidade Federal de Santa Maria, 2013-04-29)
In this work we study simultaneously the structural, electronic and thermoelectric
properties of PbSe and PbTe nanowires, analyzing the quantum confinement effects, the
dependence with the planar stoichiometry and the ...
Estudo teórico de antissítios e impureza substitucional de oxigênio em nanofio de SiC
(Universidade Federal de Santa Maria, 2010-09-23)
In this work first we perform a study about the stability, and the electronic properties of SiC growth in the [111] direction when defects are present. We use the supercell method and the dangling bonds on the surface of ...
Oxidação de nanofios de InP: um estudo de primeiros princípios
(Universidade Federal de Santa Maria, 2012-12-17)
A study of InP nanowires with an oxide layer, as well as the initial steps of the oxidation process is pursued through first principles calculations and molecular dynamics simulations within the Density Functional Theory. ...
Estudo teórico da interação de flúor em nanoestruturas de BC2N
(Universidade Federal de Santa Maria, 2011-09-09)
In this work we perform a theoretical study about fluorine adsorption in BC2N
nanostructures. The fluorine interaction with the BC2N nanostructures was studied
using only atomic fluorine on two nanotubos with different ...