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Electronic structure of GaN nanotubes
(2017-02-01)
Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to model the ...
Ab initio study of the ferromagnetic response, local structure, and hyperfine properties of Fe-doped SnO2
(American Chemical Society, 2015-03)
We present here an ab initio study of the structural, magnetic, and hyperfine properties of Fe-doped rutile SnO2 for different concentrations and distributions of the Fe atoms and oxygen vacancies in the SnO2 host. The ...
Improved atomistic Monte Carlo models based on ab-initio -trained neural networks: Application to FeCu and FeCr alloys
(American Physical Society, 2017-06)
We significantly improve the physical models underlying atomistic Monte Carlo (MC) simulations, through the use of ab initio fitted high-dimensional neural network potentials (NNPs). In this way, we can incorporate energetics ...
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 ...
ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
(Sociedad Chilena de Química, 2003)