Composite quadrupole order in ferroic and multiferroic materials.

The formalism of composite and intertwined orders has been remarkably successful in discussing the complex phase diagrams of strongly correlated materials and high-superconductors. Here, we propose that composite orders are also realized in ferroelectric and ferromagnetic materials when lattice anisotropy is taken into account. This composite order emerges above the ferroic phase transition, and its type is determined by the easy axis of magnetization or polarization, respectively.

Global machine learning potentials for molecular crystals.

Molecular crystals are difficult to model with accurate first-principles methods due to large unit cells. On the other hand, accurate modeling is required as polymorphs often differ by only 1 kJ/mol. Machine learning interatomic potentials promise to provide accuracy of the baseline first-principles methods with a cost lower by orders of magnitude.

Ultrafast entropy production in pump-probe experiments.

The ultrafast control of materials has opened the possibility to investigate non-equilibrium states of matter with striking properties, such as transient superconductivity and ferroelectricity, ultrafast magnetization and demagnetization, as well as Floquet engineering. The characterization of the ultrafast thermodynamic properties within the material is key for their control and design. Here, we develop the ultrafast stochastic thermodynamics for laser-excited phonons.

Quantum Buckling in Metal-Organic Framework Materials.

Metal-organic frameworks are porous materials composed of metal ions or clusters coordinated by organic molecules. As a response to applied uniaxial pressure, molecules with a straight shape in the framework start to buckle. At sufficiently low temperatures, this buckling has a quantum nature described by a superposition of degenerate buckling states.