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Derivation of RKKY Interaction between Multipole Moments in CeB$_6$ by the Effective Wannier Model based on the Bandstructure Calculation by Yamada, Takemi; Hanzawa, Katsurou is a scholarly article available to read on EtoBox.

What is Derivation of RKKY Interaction between Multipole Moments in CeB$_6$ by the Effective Wannier Model based on the Bandstructure Calculation about?

We have investigated the electronic states of CeB$_6$ and have directly calculated the RKKY interaction on the basis of the 74-orbital effective Wannier model which includes 14 Ce-$f$ orbitals and 60 conduction ($c$) orbitals of Ce-$d,s$ and B-$p,s$ derived from the density-functional theory bandstructure calculation. By using not only the $c$-band dispersion but also the $f$-$c$ mixing matrix elements of the Wannier model, the realistic couplings for all 15 active multipole moments in $\Gamma_8$ quartet subspace are obtained in the wavevector $q$-space and real-space. Both of the $\Gamma_{5g}$ quadrupoles $(O_{yz},O_{zx},O_{xy})$ and the $\Gamma_{2u}$ octupole $T_{xyz}$ couplings are maximally enhanced with $q=(\pi,\pi,\pi)$ which naturally explains the phase II of the antiferro-quadrupolar ordering at $T_{Q}=3.2$ K, and are also enhanced with $q=(0,0,0)$ corresponding to the elastic softening of $C_{44}$. Also the couplings of the $\Gamma_{5u}$ octupoles $T_{x}^{\beta}$, $T_{y}^{\beta}$ and $T_{z}^{\beta}$ are quite large for $q=(\pi,0,0)$, $(0,\pi,0)$ and $(0,0,\pi)$, which yields the antiferro-octupolar ordering of a possible candidate for phase IV of Ce$_{x}$La$_{1-x}$B$_6$. T

Author

Yamada, Takemi; Hanzawa, Katsurou

Published

2019

Language

EN