Density Functional Plus Dynamical Mean Field Study of Spin Crossover Molecule

ORAL

Abstract

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.

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Authors

  • Jia Chen

    Departemtn of Applied Physics and Applied Math, Columbia University

  • Andrew Millis

    Columbia University, Department of Physics, Columbia University, New York, New York 10027, USA, Departemtn of Physics, Columbia University, Dept. of Physics, Columbia Univ.

  • Chris Marianetti

    Department of Applied Physics and Applied Mathematics, Columbia University, Departemtn of Applied Physics and Applied Math, Columbia University, Columbia University, Columbia Univ