Title:	Finite temperature magnetism in metallic systems
DNr:	SNIC 2014/8-14
Project Type:	SNIC Large Compute
Principal Investigator:	Andrei Ruban <ruban@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2014-07-01 – 2015-07-01
Classification:	10304
Keywords:

Abstract

Quantitatively accurate description of the finite-temperature magnetic state of itinerant magnets and its impact upon bonding and physical properties remains, to large extent, an unsolved problem of the condensed-matter theory. The main goal of this project is the development of first-principles computational tools and their application to the solution of solid state physics and materials science problems related to the finite temperature magnetism. This includes highly accurate order-N ab initio method based on the locally self-consistent Green function technique and exact muffin-tin orbital theory capable of treating finite-temperature transverse and longitudinal spin fluctuations of large supercells representing inhomogeneous systems, methods for the accurate first-principles description of disordered magnetic state with magnetic short-range order effects as well as methods for atomic-scale statistical modeling of phase transformations in such systems. Application of these methods to the solution of long-standing problems of solid state physics and materials science such as the polymorphous transformation in Fe, spindoal decomposition and martensitic transformation in Fe alloys. This project is a continuation of the ongoing project, "Impact of spin-fluctuations upon phase stability of itinerant magnets" with the emphasis on local environment effects in the bonding and magnetic behaviour of multicomponent and inhomogeneous (heterogeneous in general) systems.