My research activity focuses on computational materials science. In particular, I use Density Functional Theory approaches for studying the structural, electronic and magnetic properties of novel multifunctional materials, ranging from inorganic to hybrid organic-inorganic compounds.

General interests (present/past)

• Multiferroics and magnetoelectrics

• Organic ferroelectrity

• Ferroelectricity in Biomaterials.

• Hybrid organic-inorganic compounds (perovskite metal-organic frameworks and halides)

• 2D materials: graphene-like materials, dipole ordering and connection to valleytronics

• Ferroeletricity in 2D hybrid materials

• Magneto-optical Kerr effect (MOKE)

• Second Harmonic Generation (SHG) in multifunctional hybrid materials

• Electric and magnetic Tunability of MOKE in hybrid perovskites

• Heterogeneous catalysis

• Semiconductor based interfaces (isovalent, heterovalent)

• Dilute magnetic semiconductors (DMS)

Methods

Density Functional Theory calculations based on pseudopotential, linear-augmented-plane-wave and projected-augmented plane wave methods as  implemented in numerical codes as  ESPRESSO, VASP, ABINIT, Yambo, Exciting. Advanced appraoches for electronic structure properties (Hybrid functionals, GW). Symmetry analysis of structural phase transition based on Bilbao Crystallographic Server.

Summary of  research activities