论文标题

从动力学平均场理论进行多极排序,并应用到CEB6

Multipolar ordering from dynamical mean field theory with application to CeB6

论文作者

Otsuki, J., Yoshimi, K., Shinaoka, H., Jeschke, H. O.

论文摘要

F电子系统中的磁性和多极排序发生在1--10开尔文的低温下。第一原理与这种相关材料的低能特性的多体计算的组合是具有挑战性的问题。我们基于动态平均场理论(DMFT)与密度功能理论相结合的F电子系统中的多极顺序。我们通过两种方式得出动量依赖性的多极敏感性和相互作用:通过求解两粒子绿色功能的伯特 - 钙板(BS)方程,并使用最近开发的近似近似强耦合公式。我们将形式主义应用于CEB6中使用Hubbard-i求解器在CEB6中的原型示例,并证明实验性四极转变已正确复制。大约公式的结果与BS方程的结果良好一致。基于DMFT的多极顺序的第一原告形式主义具有超出传统Rkky公式的应用。特别是,可以解决更多巡回电子系统,包括5F,4D和5D电子。

Magnetic and multipolar ordering in f electron systems takes place at low temperatures of order 1--10 Kelvin. Combinations of first-principles with many-body calculations for such low-energy properties of correlated materials are challenging problems. We address multipolar ordering in f electron systems based on the dynamical mean-field theory (DMFT) combined with density functional theory. We derive the momentum-dependent multipolar susceptibilities and interactions in two ways: by solving the Bethe-Salpeter (BS) equation of the two-particle Green's function and by using a recently developed approximate strong-coupling formula. We apply the formalism to the prototypical example of multipolar ordering in CeB6 using the Hubbard-I solver, and demonstrate that the experimental quadrupole transition is correctly reproduced. The results by the approximate formula show good agreement with those by the BS equation. This first-principles formalism for multipolar ordering based on DMFT has applications which are beyond the reach of the traditional RKKY formula. In particular, more itinerant electron systems including 5f, 4d and 5d electrons can be addressed.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源