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Journal of Zhejiang University SCIENCE A 2002 Vol.3 No.1 P.86-90


Electronic structure and magnetism of RMn6 Sn6 (R=Tb,Dy)

Author(s):  TAN Ming-qiu, TAO Xiang-ming, HE Jun-hui, CAO Song

Affiliation(s):  Department of Physics, Zhejiang University, Hangzhou 310027, China

Corresponding email(s): 

Key Words:  rare earth, ab initio band structure, atomic sphere approximation

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TAN Ming-qiu, TAO Xiang-ming, HE Jun-hui, CAO Song. Electronic structure and magnetism of RMn6 Sn6 (R=Tb,Dy)[J]. Journal of Zhejiang University Science A, 2002, 3(1): 86-90.

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T1 - Electronic structure and magnetism of RMn6 Sn6 (R=Tb,Dy)
A1 - TAN Ming-qiu
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DOI - 10.1631/jzus.2002.0086

This article reports first-principles band structure calculations for RMn6Sn6 (R=Tb, Dy). The calculation uses the linear muffin-tin orbitals (LMTO) method in the atomic-sphere-approximation (ASA), and yields results showing that both TbMn6Sn6 and DyMn6Sn6 are ferrimagnetic compounds with antiparallel aligned moments of R and Mn atoms. In this research the 4f states of R atoms are treated as localized states, i.e., the hybridization of 4f states with other valence electrons is neglected. The moments of Mn in both compounds were determined to be 2.43 μB and 2.38 μB, respectively. The considerably small additional moments for Mn from the spin-orbit coupling indicates that the spin-orbital coupling is not dominated for Mn atoms. The total moments of Tb and Dy atoms are 10.28 μB and 11.20 μB. All the calculation findings accorded well with experimental results.

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