Concepedia

DFT study on the crystal structure, optoelectronic, and thermoelectric properties of lead-free inorganic A2PdBr6 (A = K, Rb, and Cs) perovskites

Mohammed Alaa Bousahla, Muhammad Faizan, Taieb Seddik, S. Bin Omran, H. Khachai, A. Laref, R. Khenata, Sami Znaidia, Imed Boukhris, Shah Haidar Khan

Materials Today Communications · 2021 · 27 citations · 60 references

DOI

Concepts

References

60

Generalized Gradient Approximation Made Simple

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

, , +16

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Hybrid functionals based on a screened Coulomb potential

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 19.2K citations

, , +9

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

, , +15

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

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