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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 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 de primeiros princípios de materiais nanoestruturados para baterias de lítio e para produção e armazenamento de hidrogênio
(Universidade Federal de Santa Maria, 2022-02-22)
In this work, Density Functional Theory (FTD) calculations were performed to
investigate nanostructured materials applicable in the production and storage of hydrogen
and in the composition of anodes for lithium batteries ...
Propriedades estruturais e eletrônicas de partículas de 13 e 55 átomos de metais de transição
(Universidade Federal de Santa Maria, 2012-06-01)
In this thesis we performed a theoretical study of the structural, electronic, and magnetic properties of transition metal (TM) particles using two models, with 13 and 55 atoms to describe clusters, nanoparticles (NPs), ...