Ab initio study of Ti3Si0.5Ge0.5C2 under pressure (2006)
Orellana, W., Gutiérrez, G., Menéndez Proupin, E., Rogan, J., García, G., Manoun, B., ...
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,...
Endohedral terthiophene in zigzag carbon nanotubes: Density functional calculations (2006)
Orellana, W., Vásquez, Sergio O.
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...
Fe adatoms along Bi lines on H/Si(001): Patterning atomic magnetic chains (2006)
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...
Endohedral terthiophene in zigzag carbon nanotubes: Density functional calculations (2006)
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...
Structural, electronic and magnetic properties of vacancies in single-walled carbon nanotubes (2005)
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...
Diffusion-reaction mechanisms of nitriding species in SiO2 (2003)
Orellana, W., Da Silva, Antonio J. R., Fazzio, A.
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...
Comparative study of defect energetics in HfO2 and SiO2 (2003)
Scopel, W. L., Da Silva, Antonio J. R., Orellana, W., Fazzio, A.
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...
Atomic geometry and energetics of native defects in cubic boron nitride (1999)
We use first-principles calculations to investigate the electronic structure, atomic geometries and formation energies of point vacancies (V B , V N ), antisites (B N , N B ) and interstitials (Bi ,...