Simulation in Materials Science

A standardized approach in the field of Solid State Physics, Nanoscience and Nanotechnology, and on the theoretical and experimental development of new non-centrosymmetric materials, such as piezoelectrics, ferroelectrics and multiferroics, as well as, in other inorganic materials.

Using Density Functional Theory (DFT) through the Quantum Espresso and VASP packages allows describing the structural properties, chemical bonds, and electronic structure of materials using representations of the density of states, band structure, electron density, function location of electron and molecular orbitals; the polar properties are studied using the modern theory of polarization through the Berry phase; as well as the study of magnetic properties using approximations such as the generalized gradient approximation, together with the use of Hubbard model, the double-exchange and superexchange model, spin-orbit interaction, total magnetic moment, among others.