open access

https://hdl.handle.net/2115/90709

Generalization of microscopic multipoles and cross-correlated phenomena by their orderings

英語

augmented multipole

2022-11-16

IOP Publishing

Journal of physics : condensed matter

34(46)

464002

The generalization of the atomic-scale multipoles is discussed. By introducing the augmented multipoles defined in the hybrid orbitals or in the site/bond-cluster, any of electronic degrees of freedom can be expressed in accordance with the crystallographic point group. These multipoles are useful to describe the cross-correlated phenomena, band-structure deformation, and generation of effective spin-orbit coupling due to antiferromagnetic ordering in a systematic and comprehensive manner. Such a symmetry-adapted multipole basis set could be a promising descriptor for materials design and informatics.

学術雑誌論文

Accepted Manuscript

Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

This is the Accepted Manuscript version of an article accepted for publication in Journal of Physics : Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-648X/ac9209.

0953-8984