Concepedia

Ab initio study of oxygen segregation in silicon grain boundaries: The role of strain and vacancies

Rita Maji, Eleonora Luppi, Nathalie Capron, Elena Degoli

Acta Materialia · 2020 · 23 citations · 49 references

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References

49

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

, , +17

Improved tetrahedron method for Brillouin-zone integrations

Peter E. Blöchl, O. Jepsen, O. K. Andersen · Physical review. B, Condensed matter · 1994 · 7.2K citations

, , +12