TY - JOUR
T1 - First-principles study of the onset of noncollinearity in Mnn clusters
T2 - Magnetic arrangements in Mn5 and Mn6
AU - Morisato, T.
AU - Khanna, S. N.
AU - Kawazoe, Y.
PY - 2005/10/27
Y1 - 2005/10/27
N2 - First-principles theoretical investigations of the noncollinearity of atomic spin moments in manganese clusters have been carried out within a gradient-corrected density-functional approach. Our studies on Mn5 and Mn6 include investigation of both collinear and noncollinear arrangements. It is shown that while the atomic structure of the ground state of Mn5 is a triangular bipyramid, the collinear and noncollinear arrangements have comparable energies and hence are degenerate. For Mn6, while the ground state has a square bipyramid arrangement, the noncollinear configuration is most stable making it the smallest cluster to feature a noncollinear ground state. The results are discussed in view of the recent experimental Stern-Gerlach profiles.
AB - First-principles theoretical investigations of the noncollinearity of atomic spin moments in manganese clusters have been carried out within a gradient-corrected density-functional approach. Our studies on Mn5 and Mn6 include investigation of both collinear and noncollinear arrangements. It is shown that while the atomic structure of the ground state of Mn5 is a triangular bipyramid, the collinear and noncollinear arrangements have comparable energies and hence are degenerate. For Mn6, while the ground state has a square bipyramid arrangement, the noncollinear configuration is most stable making it the smallest cluster to feature a noncollinear ground state. The results are discussed in view of the recent experimental Stern-Gerlach profiles.
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U2 - 10.1103/PhysRevB.72.014435
DO - 10.1103/PhysRevB.72.014435
M3 - Article
AN - SCOPUS:33749158905
VL - 72
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 1
M1 - 014435
ER -