Density Functional Plus Dynamical Mean Field Study of Spin Crossover Molecule

We report a density functional plus dynamical mean field study of spin crossover molecule Fe(phen)2(NCS)2. The temperature dependent magnetic susceptibility, Fe-d spectral and total energy were calculated and compared with experimental magnetization, metal L-edge x-ray adsorption spectroscopy. The importance of dynamic effect on energetics is demonstrated by comparison with density functional plus U method, and the role of full charge self-consistency is identified. Moreover, the local spin density plus U (LSDA+U) method with exchange interaction explicitly included is shown to dramatically overemphasize magnetic interaction.