First-principles theory of spatial dispersion

By: Asier Zabalo, Materials Simulation and Theory Group, ICMAB-CSIC

Date: Friday, 8 November 2024

Time: 11 AM

Venue: Institut de Ciència de Materials de Barcelona (ICMAB, CSIC) - Sala d'Actes MATGAS

Abstract:

This thesis focuses on advancing the fundamental understanding of a broad class of spatial dispersion properties within the field of condensed matter physics, by developing and applying novel, accurate, and efficient first-principles methods. We target three representative examples, respectively in optics (natural optical activity), lattice dynamics (Lorentz forces and molecular g factors), and electromechanics (flexoelectricity in polar metals). First-principles electronic structures calculations are performed within the framework of density-functional theory (DFT) and density functional perturbation theory (DFPT), with plane waves and pseudopotentials. Spatial dispersion properties are studied under the framework of the recently implemented long-wave DFPT, on top of which we further develop our new theoretical and computational implementations.

Supervisor

•  Massimiliano Stengel

PhD Comittee

• President: Nicola Spaldin, ETH Zürich, Switzerland
• Secretary: Alberto García, ICMAB-CSIC, Spain
• Vocal: Eric Bousquet, University of Liège, Belgium

University: Universitat Autònoma de Barcelona (UAB)
PhD Programme: Material Science