Electron-positron Car-Parrinello methods: self-consistent treatment of charge densities and ionic relaxations
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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15
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Physical Review Letters, Volume 52, issue 15, pp. 10947-10961
Abstract
A calculation method based on the two-component density-functional theory is presented for electron systems with a localized positron. Electron-ion and positron-ion interactions are described by norm-conserving pseudopotentials and full ionic potentials, respectively. The electron and positron densities are solved self-consistently using a plane-wave expansion for electron and a real-space grid method for positron wave functions, respectively. The forces on ions exerted by a positron trapped at an open-volume defect and the ensuing ionic relaxations are determined using first-principles methods. In the case of semiconductors, the self-consistent solution of electron and positron densities as well as the ionic positions are found to depend strongly on the treatment of the electron-positron correlation in constructing the effective potentials. We consider several approximations to the correlation energy while demonstrating the method by calculations for a positron trapped by a Ga vacancy in GaAs. Especially, the effects on the observable positron annihilation characteristics, i.e., positron lifetimes, core annihilation line shapes, and two-dimensional angular correlation maps are discussed.Description
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Puska, M J, Seitsonen, A P & Nieminen, R M 1995, 'Electron-positron Car-Parrinello methods: self-consistent treatment of charge densities and ionic relaxations', Physical Review Letters, vol. 52, no. 15, pp. 10947-10961. https://doi.org/10.1103/PhysRevB.52.10947