Orbital correlation effects in transition metal microclusters

Lei Zhou, Jian Tao Wang, Dingsheng Wang, Yoshiyuki Kawazoe

研究成果: Article査読

3 被引用数 (Scopus)

抄録

Within the framework of a self-consistent tight-binding LDA+U approach established in the present work, it is argued that orbital correlation (OC) has crucial effects to very small transition metal microclusters (with number of atoms N typically less than 10) by leading to orbital polarized ground states. Numerical calculations on Fe, Co and N diatomic pairs have revealed that inclusion of OC changes magnetic properties fundamentally: the inter-atomic exchange couplings are at least one order smaller than the bulk values and change with respect to electron filling from antiferromagnetic (for Fe) to ferromagnetic (for Ni), and the magnetic easy axis is usually completely different after the OC effect is considered.

本文言語English
ページ(範囲)1237-1243
ページ数7
ジャーナルMaterials Transactions, JIM
40
11
DOI
出版ステータスPublished - 1999
外部発表はい

ASJC Scopus subject areas

  • 工学(全般)

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