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- W2969185332 abstract "In this paper, we present systematic improvements to a method that allows us to determine the surface phase diagrams based on ab initio calculations and atomistic thermodynamics. In particular, we include a contribution derived from thermal vibrations of the surface, which is usually omitted in such analysis. On the basis of first-principles phonon calculations, we determine a zero-point vibrational energy and thermal dependencies of vibrational entropy and free energy for atoms and molecules adsorbed on the surface. A series of polar GaN(0001) surfaces are examined. Significant changes are observed in the surface phase diagrams compared to the diagrams obtained by standard density-functional theory calculations without phononic contributions." @default.
- W2969185332 created "2019-08-22" @default.
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- W2969185332 date "2019-08-16" @default.
- W2969185332 modified "2023-10-03" @default.
- W2969185332 title "Evolution of the free energy of the GaN(0001) surface based on first-principles phonon calculations" @default.
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- W2969185332 doi "https://doi.org/10.1103/physrevb.100.085304" @default.
- W2969185332 hasPublicationYear "2019" @default.
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