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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 Matter1990-01-01+01:00 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)
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author
publishing date
type
Contribution to journal
publication status
published
in
Journal of Physics: Condensed Matter1990-01-01+01:00
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
2018-04-15 04:36:08
@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 Matter1990-01-01+01:00},
  title        = {Ab initio density functional study of phase stability and noncollinear magnetism in Mn},
  volume       = {13},
  year         = {2001},
}