The atomistic structures of MgO/SrTiO3(001) and BaO/SrTiO3(001) using simulated amorphization and recrystallization

Article Abstract:

Large-scale atomistic simulations of oxide interfaces are performed where the thin film is forced to undergo a controlled amorphous transition prior to recrystallizing. The MO/SrTiO3(001) systems are explored using this simulation technique, which demonstrates markedly different structural characteristics owing to the difference in lattice parameter associated with each system.

Spectra, Titanium dioxide

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Adsorption and reaction of acetaldehyde on stoichiometric and defective SrTiO3(100) surfaces

Article Abstract:

Interactions of CH3CHO with stoichiometric (TiO2-terminated) and reduced SrTiO3(100) surfaces are studied using temperature-programmed desorption (TPD) and X-ray photoelectron spectroscopy (XPS). CH3CHO mostly adsorbs molecularly on the stoichiometric surface where no reaction products are observed at temperatures above 400 K.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Acetaldehyde, Usage, Observations, Chemical reactions, Photoelectron spectroscopy

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First principles study of the (001) surface of cubic SrHfO3 and SrTiO3

Article Abstract:

The first-principles calculations on the (001) surface of cubic SrHfO3 and SrTiO3 with SrO and BO2 (B=Ti or Hf) terminations are performed. Surface structure, partial density of states, band structure, and surface energy of these compounds are studied.

Analysis, Density functionals, Density functional theory

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