Search Results - "Orellana, W."

Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties by Menéndez-Proupin, E., Orellana, W.

“…The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and…”
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Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes by Orellana, W., Fuentealba, P.

“…The monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in…”
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Hydrogen-induced nanotunnel structure on the C-terminated β-SiC(001)-c(2×2) surface investigated by ab-initio calculations by Rosso, E.F., Baierle, R.J., Orellana, W., Miwa, R.H.

“…•β-SiC(001) surface.•Hydrogenation.•DFT calculations – PBE and HSE06 functional for the exchange correlation term.•Nanotunnel formation.•Electronic…”
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Symmetry and thermodynamics of tellurium vacancies in cadmium telluride by Menéndez-Proupin, E., Casanova-Páez, M., Montero-Alejo, A.L., Flores, M.A., Orellana, W.

“…The equilibrium geometries and thermodynamic properties of anion vacancies in cadmium telluride, as predicted by density functional theory, are revisited using…”
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Comparative study of defect energetics in HfO2 and SiO2 by Scopel, W. L., da Silva, Antônio J. R., Orellana, W., Fazzio, A.

“…We perform ab initio calculations, based on density functional theory, for substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO2) and…”
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Fe adatoms along Bi nanolines on H ∕ Si ( 001 ) by Orellana, W., Miwa, R. H.

“…The stability and electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bi-line nanostructure on the H ∕ Si ( 001 ) surface are…”
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Substrate-dependent electronic properties of an armchair carbon nanotube adsorbed on H ∕ Si ( 001 ) by Miwa, R. H., Orellana, W., Fazzio, A.

“…The adsorption of an armchair single-walled carbon nanotube (CNT) on fully and partially hydrogenated Si(001) surfaces are studied from first-principles…”
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Small Pd clusters : A comparison of phenomenological and ab initio approaches by ROGAN, José, GARCIA, Griselda, VALDIVIA, Juan Alejandro, ORELLANA, W, ROMERO, A. H, RAMIREZ, Ricardo, KIWI, Miguel

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First-principles calculations of carbon nanotubes adsorbed on Si(001) by Orellana, W, Miwa, R H, Fazzio, A

“…We report first-principles calculations on the adsorption of a metallic (6,6) single-walled carbon nanotube (SWCN) on the Si(001) surface. We find stable…”
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Optical response of carbon nanotubes functionalized with (free-base, Zn) porphyrins, and phthalocyanines: A DFT study by Correa, J. D., Orellana, W.

“…We use density-functional theory calculations to study the stability, electronic, and optical properties of free-base and Zn porphyrins and phthalocyanines (H…”
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Magnetic properties of Pd atomic clusters from different theoretical approaches by AGUILERA-GRANJA, F, VEGA, A, ROGAN, J, ORELLANA, W, GARCIA, G

“…We report a comparative study of the magnetic properties of free-standing PdN clusters (2 ≤N ≤21) obtained through two different theoretical approaches that…”
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Stability and electronic properties of carbon nanotubes adsorbed on Si(0 0 1) by Orellana, W., Miwa, R.H., Fazzio, A.

“…We report first-principles calculations on the adsorption of an armchair (6,6) single-walled carbon nanotube (CNT) on the Si(0 0 1) surface. We study several…”
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Oxidation at the Si/SiO2 interface: influence of the spin degree of freedom by Orellana, W, da Silva, Antônio J R, Fazzio, A

“…We show, using first-principles spin-polarized total-energy calculations, that depending on the spin configuration of the system, the reaction of an O2…”
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Atomic geometry and energetics of vacancies and antisites in cubic boron nitride by Orellana, W., Chacham, H.

“…We use first-principles calculations to investigate the atomic geometries and formation energies of vacancies (VN,VB) and antisites (BN,NB) in cubic boron…”
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A theoretical study of Fe adsorption along Bi-nanolines on the H/Si(0 0 1) surface by Miwa, R.H., Orellana, W., Srivastava, G.P.

“…We have investigated the energetic stability and equilibrium geometry of the adsorption of transition metal Fe atoms near the self-organized Bi lines on…”
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O2 diffusion in SiO2: triplet versus singlet by Orellana, W, da Silva, A J, Fazzio, A

“…We address the diffusion of the oxygen molecule in SiO2, using first-principles spin-polarized total-energy calculations. We find that the potential energy…”
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Carbon nanotube adsorbed on hydrogenated Si(0 0 1) surfaces by Miwa, R.H., Orellana, W., Fazzio, A.

“…The structural and electronic properties of a metallic single-walled carbon nanotube (CNT), adsorbed on hydrogenated Si(0 0 1) surfaces, have been investigated…”
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Stability and electronic structure of hydrogen–nitrogen complexes in GaAs by Orellana, W., Ferraz, A. C.

“…We investigate the stability and electronic properties of defects formed by a substitutional nitrogen in GaAs (NAs) plus interstitial hydrogen atoms using…”
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Ab initio study of substitutional nitrogen in GaAs by Orellana, W., Ferraz, A. C.

“…We investigate the atomic geometry, formation energies, and electronic structure of nitrogen occupying both arsenic and gallium sites in GaAs (NAs and NGa)…”
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On the experimental measurement of barriers to four-fold internal rotation in pentafluorosulfanyl-containing compounds: The microwave spectra of C3H5-SF5 and C4H7-SF5 by Orellana, W., Stephens, Susanna L., Novick, Stewart E., Cooke, S.A.

“…[Display omitted] •Analyses of microwave spectra of C3H5-SF5 and C4H7-SF5.•Evidence of four-fold internal rotation observed and analyzed in C3H5-SF5.•Trends on…”
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