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2016

Sn-doped CdTe as promising intermediate-band photovoltaic material
M. A. Flores, E. Menendez-Proupin, W. Orellana, and J.L. Peña
Journal of Physics D: Applied Physics (accepted).

First-principles DFT+GW study of the Te antisite in CdTe
M. A. Flores, W. Orellana, and E. Menéndez-Proupin
Computational Materials Science 125, 176 (2016).

First-principles DFT+GW study of oxygen-doped CdTe
M. A. Flores, E. Menéndez-Proupin, and W. Orellana
Physical Review B 93, 184103 (2016).

Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon
A. V
asquez-Espinal, R. Pino-Rios, P. Fuentealba, W. Orellana, and W. Tiznado
International Journal of Hydrogen Energy 41, 5709 (2016).

2015

Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: stability and optical properties from ab initio calculations
W. Orellana and J. D. Correa
Journal of Materials Science 50, 898 (2015).

Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab initio calculations
W. Orellana
Chemical Physics Letters 634, 47 (2015).

Hydrogen-induced nanotunnel structure on the C-terminated beta-SiC(001)-c(2×2) surface investigated by ab-initio calculations
E.F. Rosso, R.J. Baierle, W. Orellana, R.H. Miwa
Applied Surface Science 357,1753 (2015).

Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties
E. Menéndez-Proupin and W. Orellana
Physica Status Silidi B 252, 2649 (2015).

2014

Strong pi-pi interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations
W. Orellana
Applied Physics Letters 105, 023110 (2014).

2013

Catalytic properties of transition metal-N₄ moieties in graphene for the oxygen reduction reaction: Evidences of spin-dependent mechanisms
W. Orellana
Journal of Physical Chemistry C 117, 9812 (2013).

Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin: Density functional theory calculations
J.D. Correa and W. Orellana
Journal of Applied Physics 113, 174305 (2013).

2012

Optical response of carbon nanotubes functionalized with (free-base, Zn) porphyrins and phthalocyanines: A DFT study
J.D. Correa and W. Orellana
Physical Review B 86, 125417 (2012).

Metal-phthalocyanine functionalized carbon nanotubes as catalyst for the oxygen reduction reaction: A theoretical study
W. Orellana
Chemical Physics Letters 541, 81 (2012).

2011

Catalytic activity toward oxygen reduction of transition metal porphyrins covalently linked to single-walled carbon nanotubes: A density functional study
W. Orellana
Physical Review B 84, 155405 (2011).(pdf)

First-principles calculations of the thermal stability of Ti₃SiC₂(0001) surfaces
W. Orellana and G. Gutiérrez
Surface Science 605, 2087 (2011).(pdf)

2010

Iron porphyrins attached to single-walled carbon nanotubes: Electronic and dynamical properties from ab initio calculations
I. Ruiz-tagle and W. Orellana
Physical Review B 82, 115406 (2010).(pdf)

Approximate quantum mechanical method for describing excitations and related properties of finite single-walled carbon nanotubes
A.L. Montero-Alejo, M.E. Fuentes, E. Menéndez-Proupin, W. Orellana, C.F. Bunge, L.A. Montero, and J.M. García de la Vega
Physical Review B 81, 235409 (2010).(pdf)

2009

Reaction and incorporation of H₂ molecules inside single-walled carbon nanotubes through multivacancy defect
W. Orellana
Physical Review B 80, 075421 (2009). (pdf)

2008

Iron silicide wires patterned by Bi-nanolines on the H/Si(001) surface: Spin density functional calculations
R.H. Miwa, W. Orellana, and G.P. Srivastava
Physical Review B 78, 115310 (2008).(pdf)

Stability and bonding properties of finite single-walled carbon nanotubes adsorbed on Si(001)
W. Orellana
Applied Physics Letters 92, 093109 (2008).(pdf)

2007

A theoretical study of Fe adsorption along Bi-nanolines on the H/Si(001) surface
R.H. Miwa, W. Orellana and G.P. Srivastava
Applied Surface Science 254, 96 (2007).(pdf)

Magnetic properties of Pd atomic clusters from different theoretical approaches
F. Aguilera-granja, A. Vega, J. Rogan, W. Orellana and G. Garcia
European Physics Journal D 44, 125 (2007).(pdf)

Stability and electronic properties of vacancias and antisites in BC₂N nanotubes
J. Rossato, R.J. Baierle and W. Orellana
Physical Review B 75, 235401 (2007).(pdf)

2006

Alternative search strategy for minimal nanocluster structure: The case of rhodium, palladium and silver
J. Rogan, G. García, C. Loyola, W. Orellana, R. Ramírez and M. Kiwi
Journal of Chemical Physics 125, 214708 (2006).(pdf)

Fe adatoms along Bi lines on H/Si(001)
W. Orellana and R.H. Miwa
Applied Physics Letters 89, 093105 (2006).(pdf)

Structural, electronic and magnetic properties of vacancies in carbon nanotubes
W. Orellana and P. Fuentealba
Surface Science 600, 4305 (2006).(pdf)

Endohedral terthiophene in zigzag carbon nanotubes: Density functional calculations
W. Orellana and S.O. Vásquez
Physical Review B 74, 125419 (2006).(pdf)

Ab initio study of Ti₃Si_0.5Ge_0.5C₂ under pressure
W. Orellana, G. Gutiérrez, E. Menéndez, J. Rogan, G. García, B. Manoun, and S. Saxena
Journal of Physics and Chemistry of Solids 67, 2149 (2006).(pdf)

2005

Substrate-dependent electronic properties of an armchair carbon nanotube adsorbed on H/Si(001)
R.H. Miwa, W. Orellana and A. Fazzio
Applied Physics Letters 86, 213111 (2005).(pdf)

Oxygen-induced atomic desorption in oxynitrides: Density functional calculations
W. Orellana, A.J.R. da Silva and A. Fazzio
Physical Review B 72, 205316 (2005).(pdf)

Small Pd clusters: A comparison of phenomenological and ab initio approaches
J. Rogan, G. García, J. Valdivia, W. Orellana et al.
Physical Review B 72, 115421 (2005).(pdf)

Carbon nanotube adsorbed on hydrogenated Si(001) surfaces
R.H. Miwa, W. Orellana and A. Fazzio
Applied Surface Science 244, 124 (2005).(pdf)

2004

Diffusion-reactions mechanisms of nitriding species in SiO₂
W. Orellana, A.J.R. da Silva and A. Fazzio
Physical Review B 70, 125206 (2004).(pdf)

stability and electronic properties of carbon nanotubes adsorbed on Si(001)
W. Orellana, R.H. Miwa and A. Fazzio
Surface Science 566, 728 (2004).(pdf)

Energetic of nitrogen incorporation reactions in SiO₂
W. Orellana
Applied Physics Letters 84, 933 (2004).(pdf)

Comparative study of defect energetics in HfO₂ and SiO₂
W.L. Scopel, A.J.R. da Silva, W. Orellana and A. Fazzio
Applied Physics Letters 84, 1492 (2004).(pdf)

2003

Theoretical and experimental studies of the atomic structure of oxygen-rich amorphous silicon oxynitride
W.L. Scopel, A.J.R. da Silva, W. Orellana, et al.
Physical Review B 68, 155332 (2003).(pdf)

First-principles calculations of carbon nanotubes adsorbed on Si(001)
W. Orellana, R.H. Miwa and A. Fazzio
Physical Review Letters 91, 166802 (2003).(pdf)

Oxidation at the Si/SiO₂ interface: influence of the spin degree of freedom
W. Orellana, A.J.R. da Silva and A. Fazzio
Physical Review Letters 90, 16103 (2003).(pdf)

2002

Stability and electronic structure of hydrogen-nitrogen complexes in GaAs
W. Orellana and A.C. Ferraz
Applied Physics Letters 81, 3816 (2002).(pdf)

Stacking fault effects in Mg-doped GaN
T.M. Schmidt, R.H. Miwa, W. Orellana and H. Chacham
Physical Review B 65, 033205 (2002).(pdf)

2001

O₂ Diffusion in SiO₂: Triplet versus Singlet
W. Orellana, A.J.R. da Silva and A. Fazzio
Physical Review Letters 87, 155901 (2001).(pdf)

Stability of native defects in hexagonal and cubic boron nitride
W. Orellana and H. Chacham
Physical Review B 63, 125205 (2001).(pdf)

Ab initio study of substitutional nitrogen in GaAs
W. Orellana and A.C. Ferraz
Applied Physics Letters 78, 1231 (2001).(pdf)

2000 and previous

Energetics of carbon and oxygen impurities and their interaction with vacancies in cubic boron nitride
W. Orellana and H. Chacham
Physical Review B 62, 10135 (2000).(pdf)

Structural properties and energetics of oxygen impurities in GaAs
W. Orellana and A.C. Ferraz
Physical Review B 61, 5326 (2000).(pdf)

Atomic geometry and energetics of vacancies and antisites in cubic boron nitride
W. Orellana and H. Chacham
Applied Physics Letters 74, 2984 (1999).(pdf)

Atomic geometry and energetics of native defects in cubic boron nitride
W. Orellana and H. Chacham
Brazilian Journal of Physics 29, 801 (1999).(pdf)

First-principles calculations of substitutional oxygen and oxygen-hydrogen complexes in GaAs
W. Orellana and A.C. Ferraz
Brazilian Journal of Physics 27/A, 93 (1997).(pdf)

Electronic structure of copper related defects in germanium
W. Orellana and L.V.C. Assali
Material Science Forum 143-147, 779 (1994).(pdf) Δ

Electronic states of copper related impurities in germanium
W. Orellana and L.V.C. Assali
Brazilian Journal of Physics 24, 390 (1994).(pdf)

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