SNIC SUPR
Development of theoretical methods for computing electron-spin fluctuations in real materials
Dnr:

SNIC 2019/3-123

Type:

SNIC Medium Compute

Principal Investigator:

Ferdi Aryasetiawan

Affiliation:

Lunds universitet

Start Date:

2019-03-01

End Date:

2020-03-01

Primary Classification:

10304: Condensed Matter Physics

Allocation

Abstract

The present proposal is a continuation of our long-term project on developing a theoretical method for investigating the effects of electron-magnon coupling on the electronic structure of magnetic materials from first principles. The theoretical framework has recently been developed and we should be able to implement the formulation to computationally feasible scheme in the near future. Our next step is to develop a computer code based on existing software. We will then perform test calculations and eventually apply the developed codes to study the effects of spin fluctuations on real materials such as transition metal oxides and the famous parent compounds of the high-temperature superconductors. Once we have a good scheme for treating the electron-magnon coupling, we plan also to take into account the interaction between phonons and spin fluctuations. Since phonons and magnons have similar energy scale, interactions between the two excitations are expected to be important. Due to the small energy scale, high accuracy is required and we expect substantial computational activities for this project.