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research article

Fully unconstrained approach to noncollinear magnetism: Application to small Fe clusters

Oda, T.
•
Pasquarello, Alfredo  
•
Car, R.
1998
Physical Review Letters

We develop a plane-wave pseudopotential scheme for noncollinear magnetic structures, based on a generalized local spin-density theory in which the direction of the magnetization is a continuous variable of position. We allow the atomic and magnetic structures to relax simultaneously and self-consistently. Application to small Fe clusters yields noncollinear magnetic structures for Fe-3 and Fe-5. The components of the magnetization density vary smoothly with position. The spin direction undergoes sizable changes only in the regions of small charge and spin density between the atoms and is generally uniform in the magnetic regions of the atoms.

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Type
research article
DOI
10.1103/PhysRevLett.80.3622
Author(s)
Oda, T.
Pasquarello, Alfredo  
Car, R.
Date Issued

1998

Published in
Physical Review Letters
Volume

80

Issue

16

Start page

3622

End page

3625

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43394
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