2026-03-15T04:23:04Z https://kanazawa-u.repo.nii.ac.jp/oai

oai:kanazawa-u.repo.nii.ac.jp:00010137 2024-06-20T05:55:00Z 934:935:937

Fully unconstrained approach to noncollinear magnetism: Application to small Fe clusters 小田, 竜樹 Oda, Tatsuki 113 30272941 30272941 30272941 Pasquarello, Alfredo 15072 Car, Roberto 15073 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. 金沢大学大学院自然科学研究科計算科学 金沢大学理学部 journal article American Physical Society 1998-04-20 VoR application/pdf Physical Review Letters 16 80 3622 3625 0031-9007 https://kanazawa-u.repo.nii.ac.jp/record/10137/files/SC-PR-ODA-T-3622.pdf https://doi.org/10.24517/00010124 http://hdl.handle.net/2297/3460 https://kanazawa-u.repo.nii.ac.jp/records/10137 eng https://doi.org/10.1103/physrevlett.80.3622