121 research outputs found
Thermally-activated charge reversibility of gallium vacancies in GaAs
The dominant charge state for the Ga vacancy in GaAs has been the subject of
a long debate, with experiments proposing 1, 2 or 3 as the best
answer. We revisit this problem using {\it ab initio} calculations to compute
the effects of temperature on the Gibbs free energy of formation, and we find
that the thermal dependence of the Fermi level and of the ionization levels
lead to a reversal of the preferred charge state as the temperature increases.
Calculating the concentrations of gallium vacancies based on these results, we
reproduce two conflicting experimental measurements, showing that these can be
understood from a single set of coherent LDA results when thermal effects are
included.Comment: 4 pages, 4 figure
Insights on finite size effects in Ab-initio study of CO adsorption and dissociation on Fe 110 surface
Adsorption and dissociation of hydrocarbons on metallic surfaces represent
crucial steps to carburization of metal. Here, we use density functional theory
total energy calculations with the climbing-image nudged elastic band method to
estimate the adsorption energies and dissociation barriers for different CO
coverages with surface supercells of different sizes. For the absorption of CO,
the contribution from van der Waals interaction in the computation of
adsorption parameters is found important in small systems with high
CO-coverages. The dissociation process involves carbon insertion into the Fe
surface causing a lattice deformation that requires a larger surface system for
unrestricted relaxation. We show that, in larger surface systems associated
with dilute CO-coverages, the dissociation barrier is significantly decreased.
The elastic deformation of the surface is generic and can potentially
applicable for all similar metal-hydrocarbon reactions and therefore a dilute
coverage is necessary for the simulation of these reactions as isolated
processes.Comment: 12 pages, 6 figures. Submitted to Journal of Applied Physic
The role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
The properties of many intrinsic defects in the wide band gap semiconductor
LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and
Ernzerhof (HSE). As in pristine structures, exact exchange included in the
screened hybrid functional alleviates the band gap underestimation problem,
which is common to semilocal functionals; this allows accurate prediction of
defect properties. We propose correction-free defect energy levels for bulk
LaAlO3 computed using HSE that might serve as guide in the interpretation of
photoluminescence experiments
Étude numérique des mécanismes d'autodiffusion dans les semiconducteurs
Thèse numérisée par la Direction des bibliothèques de l'Université de Montréal
Self-vacancies in Gallium Arsenide: an ab initio calculation
We report here a reexamination of the static properties of vacancies in GaAs
by means of first-principles density-functional calculations using localized
basis sets. Our calculated formation energies yields results that are in good
agreement with recent experimental and {\it ab-initio} calculation and provide
a complete description of the relaxation geometry and energetic for various
charge state of vacancies from both sublattices. Gallium vacancies are stable
in the 0, -, -2, -3 charge state, but V_Ga^-3 remains the dominant charge state
for intrinsic and n-type GaAs, confirming results from positron annihilation.
Interestingly, Arsenic vacancies show two successive negative-U transitions
making only +1, -1 and -3 charge states stable, while the intermediate defects
are metastable. The second transition (-/-3) brings a resonant bond relaxation
for V_As^-3 similar to the one identified for silicon and GaAs divacancies.Comment: 14 page
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