Fully unconstrained noncollinear magnetism within the projector augmented-wave method
Hobbs, D. LU
; Kresse, G.
and Hafner, J.
(2000)
In Physical Review B - Condensed Matter and Materials Physics
62(17).
p.11556-11570
- Abstract
Spin-polarized calculations in solids have generally been confined to a global quantization axis to simplify both the theoretical model and its implementation in self-consistent codes. This approximation is justified as many materials exhibit a collinear magnetic order. However, in recent years much interest has been directed towards noncollinear magnetism in which the magnetization density is a continuous vector variable of position. In this paper we develop the all-electron projector augmented-wave (PAW) method for noncollinear magnetic structures, based on a generalized local-spin-density theory. The method allows both the atomic and magnetic structures to relax simultaneously and self-consistently. The algorithms have been... (More)
Spin-polarized calculations in solids have generally been confined to a global quantization axis to simplify both the theoretical model and its implementation in self-consistent codes. This approximation is justified as many materials exhibit a collinear magnetic order. However, in recent years much interest has been directed towards noncollinear magnetism in which the magnetization density is a continuous vector variable of position. In this paper we develop the all-electron projector augmented-wave (PAW) method for noncollinear magnetic structures, based on a generalized local-spin-density theory. The method allows both the atomic and magnetic structures to relax simultaneously and self-consistently. The algorithms have been implemented within a powerful package called VASP (Vienna ab initio simulation package), which has been used successfully for a large variety of different systems such as crystalline and amorphous semiconductors, simple liquids, and transition metals. The approach has been used to study small clusters of Fe and Cr; some of these clusters show noncollinear magnetic arrangements.
(Less)
- author
- Hobbs, D.
LU
; Kresse, G.
and Hafner, J.
- publishing date
- 2000-11-01
- type
- Contribution to journal
- publication status
- published
- in
- Physical Review B - Condensed Matter and Materials Physics
- volume
- 62
- issue
- 17
- pages
- 15 pages
- publisher
- American Physical Society
- external identifiers
-
- scopus:0034312624
- ISSN
- 0163-1829
- DOI
- 10.1103/PhysRevB.62.11556
- language
- English
- LU publication?
- no
- id
- 51d289d6-d26d-48a2-b146-ac3ef904ce5c
- date added to LUP
- 2019-05-21 14:28:17
- date last changed
- 2022-04-26 00:05:25
@article{51d289d6-d26d-48a2-b146-ac3ef904ce5c,
abstract = {{<p>Spin-polarized calculations in solids have generally been confined to a global quantization axis to simplify both the theoretical model and its implementation in self-consistent codes. This approximation is justified as many materials exhibit a collinear magnetic order. However, in recent years much interest has been directed towards noncollinear magnetism in which the magnetization density is a continuous vector variable of position. In this paper we develop the all-electron projector augmented-wave (PAW) method for noncollinear magnetic structures, based on a generalized local-spin-density theory. The method allows both the atomic and magnetic structures to relax simultaneously and self-consistently. The algorithms have been implemented within a powerful package called VASP (Vienna ab initio simulation package), which has been used successfully for a large variety of different systems such as crystalline and amorphous semiconductors, simple liquids, and transition metals. The approach has been used to study small clusters of Fe and Cr; some of these clusters show noncollinear magnetic arrangements.</p>}},
author = {{Hobbs, D. and Kresse, G. and Hafner, J.}},
issn = {{0163-1829}},
language = {{eng}},
month = {{11}},
number = {{17}},
pages = {{11556--11570}},
publisher = {{American Physical Society}},
series = {{Physical Review B - Condensed Matter and Materials Physics}},
title = {{Fully unconstrained noncollinear magnetism within the projector augmented-wave method}},
url = {{http://dx.doi.org/10.1103/PhysRevB.62.11556}},
doi = {{10.1103/PhysRevB.62.11556}},
volume = {{62}},
year = {{2000}},
}