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First-Principles Modelling for Quantum Materials

We are a young research group focused on studying the structural and electronic properties of materials by means of, mainly, first-principles calculations. We are interested in the electronic properties of different two-dimensional materials. These materials have captivated the scientific community since the first isolation of graphene because of the wide range of physical properties they display. Our goal is to understand the structural and electronic properties from a fundamental point of view so we can tune those properties in a desired way by applying different stimuli to the materials, for example, by changing the number of layers, applying strain or twist. Among all of the two-dimensional materials we have been attracted by graphene, transition metal di- and trichalcogenides. To achieve this, we use first-principles packages such as SIESTA or Quantum Espresso which are open codes that can calculate the properties of materials based on density functional theory. Nowadays, besides developing our own theoretical research lines, we also work closely with experimental colleagues with whom we make new predictions of properties of materials or interesting physical phenomena, as well as help with the interpretation of their measurements.