Inverse spin crossover in fluorinated Fe(1,10-phenanthroline)${}_2$(NCS)${}_2$ adsorbed on Cu (001) surface

R. Pasquier, K. Rassoul, M. Alouani

Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the i…