Concepedia

First-principle investigation of electronic structures and interactions of foreign interstitial atoms (C, N, B, O) and intrinsic point defects in body- and face-centered cubic iron lattice: A comparative analysis

Sarita Ahlawat, Arpon Biswas, Niharendu Choudhury

Computational Materials Science · 2019 · 33 citations · 55 references

DOI

Concepts

References

55

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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From ultrasoft pseudopotentials to the projector augmented-wave method

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

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

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Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons

E. Clementi, D. L. Raimondi, William P. Reinhardt · The Journal of Chemical Physics · 1967 · 1.5K citations

, , +15

Structural materials for fission & fusion energy

S.J. Zinkle, Jeremy T. Busby · Materials Today · 2009 · 1.3K citations · Full text

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