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arXiv 1002.3112cond-mat.str-el
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CeRh3B2的能带结构和费米面

Bandstructure and Fermi Surfaces of CeRh3B2

Kunihiko Yamauchi, Akira Yanase, Hisatomo Harima

摘要:

用FLAPW和LSDA+U方法计算了铁磁CeRh_3B_2的电子能带结构和费米面。在假设了几种不同的基态来描述4f电子态的基础上,我们提出了一种完全轨道极化和自旋极化的4f电子态|lz=0,sx=1/2>作为基态,而不是通常在典型的4f化合物中预期的常规LS-耦合CEF基态。这是支持的事实,即观察到的磁矩和观察到的dHvA频率很好地解释了计算的电子结构和费米面。非常规的基态是由六方晶胞中沿c轴方向极小距离的被包围的Ce原子之间的强4f-4f直接混合所稳定的。

英文摘要:

The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and spin-polarized state |lz=0, sx=1/2> as the ground state, instead of the conventional LS-coupled CEF ground state, generally expected in typical 4f compounds. This is supported by the fact that both the observed magnetic moment and the observed dHvA frequencies are well explained by the calculated electronic structure and the Fermi surfaces. The unconventional ground state is stabilized by the strong 4f-4f direct mixing between the neighbored Ce atoms along the extremely small distance along the c-axis in the hexagonal crystal cell.

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