Stefan Jütten

Exploring Phase-Change Materials for Heat-Storage from First Principles

  • Accurately describe critical properties of solid-solid phase-change materials utilizing density functional theory
  • Tailor material properties by introducing defects
  • Study perturbations of electronic structure by external fields
  • Improve thermodynamic modeling and prediction of thermal hysteresis phenomena from ab initio derived quantities
  • Screen compound space and low defect-concentration space with semi-empirical methods

Publications

Jütten, S.; Bredow, T., Effect of Surface Free Energies and Particle Diameter on the Ti3O5 β→λ Phase Transition Temperature: A Theoretical Study, J. Phys. Chem. C 2024, 128, 32, 13402–13409, https://doi.org/10.1021/acs.jpcc.4c03730

Jütten, S.; Bredow, T., Anisotropy of the Pressure Effect in the Ti3O5 Phase, Transition Process Resolved by Direction-Dependent Interface Propagation, J. Phys. Chem. C 2023, 127, 41, 20530-20538, https://doi.org/10.1021/acs.jpcc.3c04986

Jütten, S.; Bredow, T., Doping Effect on the Electronic Structure and Heat-Storage Properties of Ti3O5, J. Phys. Chem. C 2023, 127, 22, 10445-10452, https://doi.org/10.1021/acs.jpcc.3c01549

Jütten, S.; Bredow, T., First-principles investigation of electronic properties and phase transition of Ti3O5. J. Phys. Chem. C 2022, 126, 7809-7817, https://doi.org/10.1021/acs.jpcc.2c00572.

Stefan Jütten
stefan.juetten(at)cec.mpg.de

Group: Prof. Thomas Bredow, Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn