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- W1986990452 abstract "Abstract We discuss calculations from first-principles (using the local-density approximation for exchange and correlation) of defect total energies, vibrational modes, internal energies and entropies. Results are presented for the defect-induced distortion field of an arsenic impurity in silicon and for the vibrational entropy of a silicon vacancy. We also discuss the important role of electron and atom chemical potentials, presenting results for the Ga vacancy in the GaAs bulk and at the (111) surface." @default.
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- W1986990452 date "1988-07-01" @default.
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- W1986990452 title "Parameter-free calculations of total energies, interatomic forces and vibrational entropies of defects in semiconductors" @default.
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- W1986990452 doi "https://doi.org/10.1080/01418618808205178" @default.
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