Concepedia

A DFT study to explore structural, electronic, optical and mechanical properties of lead-free Na2MoXO6 (X = Si, Ge, Sn) double perovskites for photovoltaic and optoelectronic applications

Arshad Khan, Naimat Ullah Khan, Asif Nawaz, Khadim Ullah, Abdul Manan

Computational and Theoretical Chemistry · 2024 · 28 citations · 50 references

DOI

Concepts

References

50

Self-Consistent Equations Including Exchange and Correlation Effects

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

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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1997 · 14.4K citations · Full text

, , +3

First principles phonon calculations in materials science

Atsushi Togo, Isao Tanaka · Scripta Materialia · 2015 · 11.3K citations · Full text

, , +14

The Compressibility of Media under Extreme Pressures

F. D. Murnaghan · Proceedings of the National Academy of Sciences · 1944 · 8.6K citations · Full text

, , +10

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals

S.F. Pugh · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science · 1954 · 8.4K citations

, , +15