TY - JOUR
T1 - Orbital correlation effects in transition metal microclusters
AU - Zhou, Lei
AU - Wang, Jian Tao
AU - Wang, Dingsheng
AU - Kawazoe, Yoshiyuki
PY - 1999
Y1 - 1999
N2 - 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.
AB - 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.
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U2 - 10.2320/matertrans1989.40.1237
DO - 10.2320/matertrans1989.40.1237
M3 - Article
AN - SCOPUS:0033312002
VL - 40
SP - 1237
EP - 1243
JO - Materials Transactions
JF - Materials Transactions
SN - 1345-9678
IS - 11
ER -