Quantum and anharmonic effects on phonon properties

Orateur : Ion ERREA (University of the Basque Country, Spain)

In this seminar I will discuss the importance of ionic fluctuations in determining many physical properties, from thermodynamic to transport and superconducting properties. I will remark that the standard classical harmonic description of ionic fluctuations (or phonons) often completely breaks down, hindering the ab initio calculation of the the properties of materials. We overcome this problem by implementing a quantum variational method for the ionic problem that can be effectively implemented in ab initio calculations. I will show examples of our calculations with this methods in bulk and monolayer charge-density wave systems, bulk and monolayer thermoelectric materials, and high-temperature superconducting hydrides.

Télécharger dans mon agenda