Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size

Bocharov D, Krack M, Rafalskij Y, Kuzmin A & Purans J
Choose the citation style.
Bocharov, D., Krack, M., Rafalskij, Y., Kuzmin, A., & Purans, J. (2020). Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size. Computational Materials Science, 171, 109198 (7 pp.). https://doi.org/10.1016/j.commatsci.2019.109198