Concepedia

On the relevance of point defects for the selection of contacting electrodes: Ag as an example for Mg2(Si,Sn)-based thermoelectric generators

Sahar Ayachi, Radhika Deshpande, Prasanna Ponnusamy, Sungjin Park, Jaywan Chung, Su-Dong Park, Byungki Ryu, Eckhard Müller, Johannes de Boor

Materials Today Physics · 2020 · 33 citations · 59 references

DOI

Concepts

References

59

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

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

, , +17

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 9.4K citations

, , +17

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau, Oleg A. Vydrov, Artur F. Izmaylov et al. · The Journal of Chemical Physics · 2006 · 6.9K citations

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