Concepedia

Density functional theory insights into ternary layered boride MoAlB

Yuelei Bai, Xinxin Qi, Andrew Ian Duff, Ning Li, Fanyu Kong, Xiaodong He, Rongguo Wang

Acta Materialia · 2017 · 170 citations · 39 references

DOI

Concepts

References

39

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 22K citations

, , +16

Ground State of the Electron Gas by a Stochastic Method

David M. Ceperley, B. J. Alder · Physical Review Letters · 1980 · 14.2K citations

, , +16

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

, , +11

Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.8K citations · Full text

, , +17