Concepedia

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

Abhilash Patra, Subrata Jana, Prasanjit Samal, Fabien Tran, Leila Kalantari, Jan Doumont, Peter Blaha

The Journal of Physical Chemistry C · 2021 · 34 citations · 86 references

DOIFull text

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Concepts

Abstract

method. The band gaps obtained with TASK and MGGAC can also be quite accurate.

References

86

Generalized Gradient Approximation Made Simple

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

, , +16

From ultrasoft pseudopotentials to the projector augmented-wave method

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

, , +17

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

, , +14

Electric Field Effect in Atomically Thin Carbon Films

Kostya S. Novoselov, A. K. Geǐm, Da Jiang et al. · Science · 2004 · 66.1K citations · Full text

, , +17

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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