most citedA polarizable interatomic force field for TiO parameterized using density functional theory

31 citations · 31 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2009★ 31 cited

A polarizable interatomic force field for TiO parameterized using density functional theory

X. J. Han, L. Bergqvist, P. H. Dederichs +4

We report a classical interatomic force field for TiO, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structu…