First-principles study of the electronic structure of CaKRu$_4$P$_4$

Xinlei Zhao; Fengjie Ma; Zhong-Yi Lu

doi:10.1103/PhysRevB.104.235105

paper

First-principles study of the electronic structure of CaKRu $_{4}$ P $_{4}$

arXiv:2109.10851 · doi:10.1103/PhysRevB.104.235105

Abstract

The recent discovery and studies of 1144-phase compounds, e.g., CaKFe $_{4}$ As $_{4}$ , have attracted significant research interest. In this paper, based on the first-principles density functional calculations, we present a systematic study on the electronic structure of the recently synthetized 1144-type quaternary compound CaKRu $_{4}$ P $_{4}$ . We find that the Ru-based 1144-type compound possesses a different electronic structure from that of iron-based superconductors, even though they share very similar crystallographic structures. In CaKRu $_{4}$ P $_{4}$ , there is no hole-type carrier if spin-orbit interaction is not considered. And a long-range magnetic order is absent in its ground state. With the application of pressure, the electronic structure of CaKRu $_{4}$ P $_{4}$ becomes similar to those of the ternary 122-type compounds LaRu $_{2}$ P $_{2}$ and LaRu $_{2}$ As $_{2}$ . CaKRu $_{4}$ P $_{4}$ is very likely to be a phonon-mediated medium coupled BCS superconductor. Furthermore, type-I and type-II Dirac fermions can be created and regulated in this system with pressure. The quaternary compound CaKRu $_{4}$ P $_{4}$ therefore has a potential to be an attractive platform for the study of topological physics and superconductivity.

7 pages,5 figures

First-principles study of the electronic structure of CaKRu4​P4​

Abstract

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First-principles study of the electronic structure of CaKRu $_{4}$ P $_{4}$