Zobrazeno 1 - 10
of 215
pro vyhledávání: '"Orellana, W."'
Autor:
Menéndez-Proupin, E., Orellana, W.
Publikováno v:
Phys. Status Solidi B 252, 2649-2656 (2015)
The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle corrections. It is shown that the 64-atoms supercell calculation is not suitabl
Externí odkaz:
http://arxiv.org/abs/1505.06797
Autor:
Orellana, W., Stephens, Susanna L., Novick, Stewart E., Cooke, S.A., Brauer, Carolyn S., Blake, Thomas A.
Publikováno v:
In Journal of Molecular Spectroscopy November-December 2020 374
Publikováno v:
In Journal of Molecular Spectroscopy May-June 2020 371
Publikováno v:
In Physica B: Physics of Condensed Matter 1 September 2019 568:81-87
Autor:
Orellana, W., Miwa, R. H.
The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-dimer lines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe adatoms are much more s
Externí odkaz:
http://arxiv.org/abs/cond-mat/0606707
Autor:
Orellana, W., Vasquez, S. O.
The inclusion and encapsulation of terthiophene (T3) molecules inside zigzag single-walled carbon nanotubes (CNTs) is addressed by density functional calculations. We consider the T3 molecule inside five semiconducting CNTs with diameters ranging fro
Externí odkaz:
http://arxiv.org/abs/cond-mat/0606708
Autor:
Orellana, W., Fuentealba, P.
The stability and properties of the monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the zigzag (1
Externí odkaz:
http://arxiv.org/abs/cond-mat/0510585
We study using first-principles total-energy calculations, diffusion-reaction processes involved in the thermal nitridation of SiO2. We consider NO, NH, N2 and atomic N in different charge states as the nitriding species in alpha-quartz. Our results
Externí odkaz:
http://arxiv.org/abs/cond-mat/0311634
We perform ab initio calculations, based on density functional theory, of substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO2) and alpha-quartz (SiO2). The neutral oxygen vacancies and substitutional Si and Hf defects in HfO2 a
Externí odkaz:
http://arxiv.org/abs/cond-mat/0310747
Publikováno v:
In Journal of Molecular Spectroscopy August 2017 338:72-76