most citedEffective potentials for 6-coordinated Boron: structural geometry approach

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cond-mat.mtrl-sci2000★ 12 cited

Effective potentials for 6-coordinated Boron: structural geometry approach

W. -J. Zhu, C. L. Henley

We have built a database of ab-initio total energies for elemental Boron in over 60 hypothetical crystal structures of varying coordination , such that every atom is equivalent.…