TY - JOUR
T1 - Influence of local lattice structure on magnetic properties in Y2 Fe17 compounds
AU - Inoue, Jun Ichiro
AU - Yoshioka, Takuya
AU - Tsuchiura, Hiroki
N1 - Funding Information:
This study was supported by the Elements Strategy Initiative Center for Magnetic Materials (ESICMM), Grant No. JPMXP0112101004, through the Ministry of Education, Culture, Sports, Science and Technology (MEXT). Some of the numerical results in this research were obtained using supercomputing resources at Cyberscience Center, Tohoku University.
Publisher Copyright:
© 2020 American Physical Society.
PY - 2020/11/4
Y1 - 2020/11/4
N2 - A theoretical study is performed on the relation between magnetic properties and lattice structures, that is, lattice constants and local atom displacement, for rhombhedral (rh-) Y2Fe17 compounds. We use real-space full-orbital tight-binding formalism to calculate electronic states. Magnetic anisotropy (MA) is calculated with high numerical accuracy by adopting a second-order perturbation for spin-orbit interaction. It is shown that the local magnetic moments of Fe atoms on 9d and 18h sites increase with increasing lattice volume. The result is attributed to the high atomic area density of these sites on the hexagonal planes. Those of Fe atoms on the other sites are found to be nearly independent of the volume. We calculate local MA energy of Fe atoms on each nonequivalent site and find that the magnitude of the local MA is strongly affected by the local atom displacement. As a result, the MA of Y2Fe17 is shown to be sensitive to volume.
AB - A theoretical study is performed on the relation between magnetic properties and lattice structures, that is, lattice constants and local atom displacement, for rhombhedral (rh-) Y2Fe17 compounds. We use real-space full-orbital tight-binding formalism to calculate electronic states. Magnetic anisotropy (MA) is calculated with high numerical accuracy by adopting a second-order perturbation for spin-orbit interaction. It is shown that the local magnetic moments of Fe atoms on 9d and 18h sites increase with increasing lattice volume. The result is attributed to the high atomic area density of these sites on the hexagonal planes. Those of Fe atoms on the other sites are found to be nearly independent of the volume. We calculate local MA energy of Fe atoms on each nonequivalent site and find that the magnitude of the local MA is strongly affected by the local atom displacement. As a result, the MA of Y2Fe17 is shown to be sensitive to volume.
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U2 - 10.1103/PhysRevMaterials.4.114404
DO - 10.1103/PhysRevMaterials.4.114404
M3 - Article
AN - SCOPUS:85096130471
VL - 4
JO - Physical Review Materials
JF - Physical Review Materials
SN - 2475-9953
IS - 11
M1 - 114404
ER -