Expertise in atomistic, first-principles, computational modelling (density functional theory; DFT and lattice dynamics), mainly to study how materials under extreme conditions "behave", and how properties can be tuned under perturbation. Studies are mostly related to structural phase transitions of different types of materials, i.e perovskites (halide and oxides), graphene-type materials, chalcogenides, etc, under the influence of external perturbation (pressure, temperature, light, electric fields); and in close collaboration with different experimental groups, in which the analysis related to the structural, electronic, thermodynamic and vibrational properties of the studied systems are jointly analyzed. For the mentioned studies, methods that go beyond the framework of DFT, arealso been employed, namely the time-dependent DFT framework to study excited states; many-body perturbation theory, such as GW, to probe with more accuracy the electronic properties of the systems; and third order phonon-phonon interactions to compute lattice thermal-conductivity of materials of interest.

Research Topics: Condensed Matter Physics, DFT, 2D Materials, Complex Oxides and Halides.