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


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,

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,

Jütten, S.; Bredow, T., First-principles investigation of electronic properties and phase transition of Ti3O5. J. Phys. Chem. C 2022, 126, 7809-7817,

Stefan Jütten

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