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• W3204404493 abstract "We derive analytic solutions for the electrostatic potential in supercells of atomistic structures containing alternatingly charged lattice planes. The formalism can be applied to both, neutral and charged systems, such as supercells set up for studying properties of surfaces and interfaces like grain boundaries in ionic compounds. The presented methodology allows for the correction of electrostatic artifacts, which are inherent to atomistic simulations of extended structural defects using supercell models with either periodic or open boundary conditions. We demonstrate it for the example of formation energies of charged oxygen vacancies distributed around an asymmetric tilt grain boundary in strontium titanite (SrTiO$_3$)." @default.
• W3204404493 created "2021-10-11" @default.
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• W3204404493 date "2021-10-05" @default.
• W3204404493 modified "2023-09-27" @default.
• W3204404493 title "Electrostatic treatment of charged interfaces in atomistic calculations" @default.
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• W3204404493 hasPublicationYear "2021" @default.
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