The Library
Ab initio theory of the Gibbs free energy and a hierarchy of local moment correlation functions in itinerant electron systems : the magnetism of the Mn3A materials class
Tools
Mendive-Tapia, Eduardo and Staunton, Julie B. (2019) Ab initio theory of the Gibbs free energy and a hierarchy of local moment correlation functions in itinerant electron systems : the magnetism of the Mn3A materials class. Physical Review B (Condensed Matter and Materials Physics), 99 (14). 144424 . doi:10.1103/PhysRevB.99.144424 ISSN 1098-0121.
|
PDF
WRAP-ab-initio-Gibbs-free-energy-hierarchy-local-correlation-itinerant-Staunton-2019.pdf - Published Version - Requires a PDF viewer. Download (1865Kb) | Preview |
Official URL: http://dx.doi.org/10.1103/PhysRevB.99.144424
Abstract
We present an ab initio disordered local moment theory for the Gibbs free energy of a magnetic material. Two central objects are calculated: the lattice Fourier transform of the direct local moment – local moment correlation functions in the paramagnetic state and local internal magnetic fields as functions of magnetic order. We identify the potentially most stable magnetic phases from the first, which can include noncollinear and long-period states in complex multiatom unit cells, and extract higher-order correlations among the local moments from the second. We propose that these latter entities produce a picture of effective multisite magnetic interactions depending on the state and extent of magnetic order and discuss its relation to other approaches. We show how magnetic phase diagrams for temperature, magnetic field, and lattice structure and also magnetocaloric and mechanocaloric effects can be obtained from this approach.
Item Type: | Journal Article | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
Subjects: | Q Science > QC Physics | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
Library of Congress Subject Headings (LCSH): | Gibbs' free energy, Manganese -- Magnetic properties | |||||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | |||||||||
Publisher: | American Physical Society | |||||||||
ISSN: | 1098-0121 | |||||||||
Official Date: | 1 April 2019 | |||||||||
Dates: |
|
|||||||||
Volume: | 99 | |||||||||
Number: | 14 | |||||||||
Article Number: | 144424 | |||||||||
DOI: | 10.1103/PhysRevB.99.144424 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Copyright Holders: | ©2019 American Physical Society | |||||||||
Date of first compliant deposit: | 29 April 2019 | |||||||||
Date of first compliant Open Access: | 29 April 2019 | |||||||||
RIOXX Funder/Project Grant: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year