Sergey Artyukhin This email address is being protected from spambots. You need JavaScript enabled to view it. (Italian Institute of Technology, Genova)
Peng Chen This email address is being protected from spambots. You need JavaScript enabled to view it. (University of Arkansas, USA)

Genova, Italy, June 7-16, 2021, 5 days

Expected Number of Participations: 40

Primary Psi-k Working Group WG C3: Magnetism and spintronics

Abstract and Objectives for Event.

First-principles calculations (DFT, DMFT) are very successful in describing materials at a unit cell scale. Simplified models have often inspired these approaches and have a great pedagogical value, as vell as an ability materials at larger scales, where the performance of functional materials is often defined. For instance, switching of ferroic materials is determined by the dynamics of their complex domain arrangements, and novel electronic and memory devices are being developed using domain walls and skyrmions in non-collinear magnets and multiferroics. Recent developments of Wannier function based methods including computation of topological invariants and electoron phonon coupling as well as density functional perturbation theory approaches for treating gradients of strains and other order parameters enable realistic calculations on coefficients in complex models. Methods for automatic determination of model parameters from DFT are being developed. Notably Scale-Up allows to automatically generate and simulate an atomistic model representing structural distortions, strains and selected electronic degrees of freedom. Multibinit project aims to bridge Abinit DFT code and atomistic models. L-Invariant uses symmetry to derive a Landau-type model and performs automatic generation of DFT data set, subsequent fitting of the model parameters and Monte-Carlo and phase-field simulations of the models. The proposed school aims to provide the students with the review of important phenomena in solid state physics, modeling approaches, ab-initio methodology and practical sessions that combine first-principles and model calculations on realistic materials. Topic will include elastic and ferroelectric properties, magnetic exchanges, particularly in materials with strong spin-orbit coupling, interactions between (uniform and nonuniform) strains, structural and magnetic order parameters, finite-temperature properties, basics of strongly correlated electrons and electron-phonon interactions.

Event Programme

Silvia Picozzi, simplified models of magnetic interactions
Roser Valenti, cluster approach to calculating magnetic interactions, applications
Hongjun Xiang, anisotropic magnetic Hamiltonians from DFT: 4-state method
Eric Bousquet, non-collinear exchange-correlatrion for computing magnetic exchange
Julie Staunton, exchange from DFT+SOC
Johan Hellsvik, Simulating magnetic Hamiltonians with UppASD
Maxim Mostovoy, Skyrmions and their dynamics from Landau theory

Ferroelecvtricity, antiferroelectricity, structural orders
Karin Rabe, simulating realistic ferroelectrics with model Hamiltonians
Laurent Bellaiche, Model Hamiltonians for multiferroics
Cyrus Dreyer, computing flexoelectric coupling from DFT
Jiri Hlinka, Ferroelectric domain walls from Landau theory
Daniel Khomskii, model Hamiltonians for magnetoelectrics and multiferroics, effects and perspectives

Band structure effects, electron-phonon coupling and machine learning
Nicola Marzari, Machine learning and high-throughput materials discovery
Stefano Sanvito, High-throughput magnetic materials screening
Silvia Picozzi, orbital Rashba effect
Hongjian Zhao, k.p models
Feliciano Giustino, electron-phonon coupling in Wannier representation, polarons, finite-temperature effects

List of Proposed Speakers

David Vanderbilt
Silvia Picozzi (confirmed)
Stefan Blugel
Hongjun Xiang (confirmed)
Mark van Shilfgaarde
Feliciano Giustino
Eric Bousquet
Philippe Ghosez
Gabriel Kotliar
Roser Valenti
Karin Rabe (confirmed)
Mikhail Katsnelson
Daniel Khomskii
Nicola Spaldin
Cyrus Dreyer (confirmed)
Max Stengel
Stefano Sanvito
Olle Eriksson
Sergey Prosandeev (confirmed)
Julie Staunton
Maxim Mostovoy (confirmed)
Andrew Rappe
Nicola Marzari
Jiri Hlinka
Laurent Bellaiche (confirmed)
Johan Hellsvik

CV of organizers