Orbital correlation effects in transition metal microclusters

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

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1237-1243
Number of pages7
Journalmaterials transactions, jim
Issue number11
Publication statusPublished - 1999


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