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Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd(1-x)Zn(x)Te alloys
Daniel Åberg, Paul Erhart, Vincenzo Lordi
We present a first principles study based on density functional theory of thermodynamic and electronic properties of the most important intrinsic defects in the semiconductor alloy…
Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations
Daniel Åberg, Babak Sadigh, Paul Erhart
Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in particular represent a challenging class of materials due to pronounced spin-orbit coupling and subtle i…
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations
Paul Erhart, Karsten Albe
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\TiØ_3$ based on data obtained from first-principles…
Thermodynamics of mono and di-vacancies in barium titanate
Paul Erhart, Karsten Albe
The thermodynamic and kinetic properties of mono and di-vacancy defects in cubic (para-electric) barium titanate are studied by means of density-functional theory calculations. It…