Browsing by Author "Orellana, W."

Now showing items 1-9 of 9

    • Ab initio study of Ti3Si0.5Ge0.5C2 under pressure 
      Orellana, W.; Gutiérrez, G.; Menéndez Proupin, Eduardo; Rogan Castillo, José; García, G.; Manoun, B.; Saxena, S. (PERGAMON-ELSEVIER SCIENCE LTD, 2006-09)
      Structural and electronic properties of Ti3Si0.5Ge0.5C2 under pressure up to 80 GPa are studied by means of first principles calculation based on density functional theory (DFT). The total energy, lattice parameters and ...
    • Alternative search strategy for minimal energy nanocluster structures: The case of rhodium, palladium, and silver 
      Rogan Castillo, José; García, Griselda; Loyola, Claudia; Orellana, W.; Ramírez, Ricardo; Kiwi Tichauer, Miguel (AMER INST PHYSICS, 2006-12-07)
      An alternative strategy to find the minimal energy structure of nanoclusters is presented and implemented. We use it to determine the structure of metallic clusters. It consists in an unbiased search, with a global minimum ...
    • Approximate quantum mechanical method for describing excitations and related properties of finite single-walled ... 
      Montero Alejo, A. L.; Fuentes, M. E.; Menéndez Proupin, Eduardo; Orellana, W.; Bunge, C. F.; Montero, L. A.; García de la Vega, José M. (AMER PHYSICAL SOC, 2010-06-07)
      Optical properties of three kinds of zigzag 5,0 , 13,0 , and 9,0 single-walled carbon nanotubes SWCNTs are studied using an approximate quantum mechanical method named complete neglect of differential overlap, which ...
    • Endohedral terthiophene in zigzag carbon nanotubes: Density functional calculations 
      Orellana, W.; Vásquez, Sergio O. (AMERICAN PHYSICAL SOC, 2006-09)
      The inclusion and encapsulation of terthiophene (T3) molecules inside zigzag single-walled carbon nanotubes (CNT's) is addressed by density functional calculations. We consider the T3 molecule inside six semiconducting ...
    • Fe adatoms along Bi lines on H/Si(001): Patterning atomic magnetic chains 
      Orellana, W.; Miwa, R. H. (2006-08-07)
      The stability, electronic and magnetic properties of Fe atoms adsorbed on the self-assembled Bilines nanostructure on the H/Si(001) surface are addressed by spin-density functional calculations. Our results show that Fe ...
    • Fe adatoms along Bi nanolines on H/Si(001) 
      Orellana, W.; Miwa, R. H. (AMER INST PHYSICS, 2006-08-28)
      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 addressed by spin-density functional calculations. Our results show that ...
    • Magnetic properties of Pd atomic clusters from different theoretical approaches 
      Aguilera Granja, F.; Vega, Andrés; Rogan Castillo, José; Orellana, W.; García, G. (The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 2007-07)
      We report a comparative study of the magnetic properties of free-standing PdN clusters (2 ≤ N ≤ 21) obtained through two different theoretical approaches that are extensively employed in electronic structure calculations: ...
    • Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes 
      Orellana, W.; Fuentealba Rosas, Patricio (ELSEVIER, 2006-09-15)
      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 (10, ...
    • Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties 
      Menéndez Proupin, Eduardo; Orellana, W. (Wiley & Sons, 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 ...