Thèse Computational Design Of Novel Layered Perovskites With Strong Magnetoelectric Couplings H/F

Doctorat.Gouv.Fr

Établissement : Université Grenoble Alpes
École doctorale : PHYS - Physique
Laboratoire de recherche : Institut Néel
Direction de la thèse : Andres CANO
Début de la thèse : 2026-10-01
Date limite de candidature : 2026-05-01T23:59:59

This PhD project aims to use first-principles calculations to design and understand layered perovskite materials with strong structural-magnetic coupling. The work will focus in particular on Ruddlesden-Popper and Carpy-Galy-type compounds, where the ferroelectric mode is strongly coupled to octahedral rotations, leading to pronounced magnetoelectric coupling. In close collaboration with experimental partners, the project will identify promising candidate materials, uncover the microscopic origin of these couplings, and help guide the design of new compounds with novel magnetoelectric properties. The thesis will be mainly computational and will rely on electronic-structure methods to connect crystal structure, lattice instabilities, and magnetism.

Magnetoelectricity refers to the coupling between electric and magnetic properties, enabling control of magnetism by electric fields and vice versa. Because only a limited number of compounds exhibit such behavior, identifying new magnetoelectric materials is an important challenge. In close collaboration with experimental efforts, this project will investigate layered perovskites, where ferroelectricity and magnetism may emerge from the same structural distortions, leading to strong magnetoelectric activity.