... functional materials theory

Research interests

Quantum computations

We use quantum annealers such as D-Wave and gate-model quantun computer (IBMQ) to assess their performance in solving problems in solid state physics and materials science. We studied models for atom vacancies in graphene and structural transformations.

Q4Q on D-Wave

Ferroelectric materials

Electronic and vibrational properties of complex oxides. Design of novel compositions and search for Pb free materials. Recent work has pointed to the interplay of the cations in PT as the origin of the tetragonal phase. Extention of this effort lead to an high throughput theoretical search. Ferroelectric materials with the tungsten bronze structure have been also investigated.

Thermoelectric materials

"Phonon glass -- electron crystal" bulk thermoelectrics similar to skutterudites are under investigation to explore paths to optimize the electronic and thermal properties. Our main goal is to play with the chemical composition and alloying to increase ZT in technological temperature windows for refrigeration and energy conversion. Recently, we have also studied the TE properties of layered nitrides and complex sulfides such as colusites and Cu-Sn-S systems.

Amorphous semiconductors

We focused on a-Si and a-Si:H that have significance for solar energy conversion. We both focused on the electronic structure of defects (especially floating bonds) and on the description of realistic amorphous structure.

Phenomenological models

Our goal is to provide simple and physically transparent models that can guide the search for novel compositions. We are both exploring phenomenological description of electronic transport as well as methods to treat vibrational properties.


Bio-inorganic materials

We study apatitic materials in order to understand the effect of carbonation in Fluor-apatite and similar systems. Our goal is to complement the experimental research with theoretical spectroscopies (NMR, EPR, Raman).