TY - JOUR
T1 - Fully unconstrained approach to noncollinear magnetism
T2 - Application to small Fe clusters
AU - Oda, Tatsuki
AU - Pasquarello, Alfredo
AU - Car, Roberto
PY - 1998
Y1 - 1998
N2 - 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 Fe3 and Fe5. 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.
AB - 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 Fe3 and Fe5. 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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U2 - 10.1103/PhysRevLett.80.3622
DO - 10.1103/PhysRevLett.80.3622
M3 - Article
AN - SCOPUS:0001029098
SN - 0031-9007
VL - 80
SP - 3622
EP - 3625
JO - Physical review letters
JF - Physical review letters
IS - 16
ER -