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., 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