Concepedia

First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6

Samah Al‐Qaisi, Muhammad Mushtaq, Jamila S. Alzahrani, Huda Alkhaldi, Z.A. Alrowaili, H. Rached, Bakhtiar Ul Haq, Q. Mahmood, M.S. Al-Buriahi, Manal Morsi

Micro and Nanostructures · 2022 · 95 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

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The Compressibility of Media under Extreme Pressures

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

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BoltzTraP. A code for calculating band-structure dependent quantities

Georg K. H. Madsen, David J. Singh · Computer Physics Communications · 2006 · 6K citations · Full text

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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

Fabien Tran, Peter Blaha · Physical Review Letters · 2009 · 5.9K citations

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Electronic structure calculations of solids using the WIEN2k package for material sciences

Karlheinz Schwarz, Peter Blaha, Georg K. H. Madsen · Computer Physics Communications · 2002 · 2K citations

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