Ab initio density functional study of phase stability and noncollinear magnetism in Mn
Hobbs, David LU
and Hafner, Jürgen
(2001)
In Journal of Physics: Condensed Matter
13.
p.681-688
- Abstract
- The crystalline and magnetic structures of all known polymorphs of Mn have been investigated using generalized spin-density functional theory based on an unconstrained vector-field description of the magnetization density. We find that at atomic volumes smaller than 12 Å3, the magnetic ground state of α-Mn is collinear with magnetic moments ranging between 0 and 3 µB depending on the local symmetry of the atomic positions. At larger atomic volumes, a metastable collinear configuration coexists with a stable noncollinear state. The noncollinearity of the magnetic structure is driven by the appearance of magnetic moments on sites IV, leading to a frustration of exchange interactions in local triangular configurations. A similar situation is... (More)
- The crystalline and magnetic structures of all known polymorphs of Mn have been investigated using generalized spin-density functional theory based on an unconstrained vector-field description of the magnetization density. We find that at atomic volumes smaller than 12 Å3, the magnetic ground state of α-Mn is collinear with magnetic moments ranging between 0 and 3 µB depending on the local symmetry of the atomic positions. At larger atomic volumes, a metastable collinear configuration coexists with a stable noncollinear state. The noncollinearity of the magnetic structure is driven by the appearance of magnetic moments on sites IV, leading to a frustration of exchange interactions in local triangular configurations. A similar situation is found in β-Mn, with a collinear structure with coexisting magnetic and nonmagnetic sites. The α-phase is found to be stable over a wide range of volumes; under compression a phase transition to hexagonal -Mn is predicted. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/97c3729f-5c24-497a-b982-e9752e4be9a2
- author
- Hobbs, David
LU
and Hafner, Jürgen
- publishing date
- 2001
- type
- Contribution to journal
- publication status
- published
- in
- Journal of Physics: Condensed Matter
- volume
- 13
- pages
- 681 - 688
- publisher
- IOP Publishing
- external identifiers
-
- scopus:0035898253
- ISSN
- 1361-648X
- language
- English
- LU publication?
- no
- id
- 97c3729f-5c24-497a-b982-e9752e4be9a2
- date added to LUP
- 2016-09-09 16:46:02
- date last changed
- 2022-04-08 23:04:18
@article{97c3729f-5c24-497a-b982-e9752e4be9a2,
abstract = {{The crystalline and magnetic structures of all known polymorphs of Mn have been investigated using generalized spin-density functional theory based on an unconstrained vector-field description of the magnetization density. We find that at atomic volumes smaller than 12 Å3, the magnetic ground state of α-Mn is collinear with magnetic moments ranging between 0 and 3 µB depending on the local symmetry of the atomic positions. At larger atomic volumes, a metastable collinear configuration coexists with a stable noncollinear state. The noncollinearity of the magnetic structure is driven by the appearance of magnetic moments on sites IV, leading to a frustration of exchange interactions in local triangular configurations. A similar situation is found in β-Mn, with a collinear structure with coexisting magnetic and nonmagnetic sites. The α-phase is found to be stable over a wide range of volumes; under compression a phase transition to hexagonal -Mn is predicted.}},
author = {{Hobbs, David and Hafner, Jürgen}},
issn = {{1361-648X}},
language = {{eng}},
pages = {{681--688}},
publisher = {{IOP Publishing}},
series = {{Journal of Physics: Condensed Matter}},
title = {{Ab initio density functional study of phase stability and noncollinear magnetism in Mn}},
volume = {{13}},
year = {{2001}},
}