Title: From Trivial Kondo Insulator Ce₃Pt₃Bi₄ to Topological Nodal-Line Semimetal Ce₃Pd₃Bi₄

Abstract

In this work, using the density functional theory combined with dynamical mean-field theory, we have performed systematic study of the electronic structure and its band topology properties of ${\mathrm{Ce}}_3{\mathrm{Pt}}_3{\mathrm{Bi}}_4$ and ${\mathrm{Ce}}_3{\mathrm{Pd}}_3{\mathrm{Bi}}_4$. At high temperatures ( $~290\mathrm{K}$), the electronic structures of both compounds resemble the open-core $4f$ density functional calculation results. For ${\mathrm{Ce}}_3{\mathrm{Pt}}_3{\mathrm{Bi}}_4$, clear hybridization gap can be observed below 72 K, and its coherent momentum-resolved spectral function below 18 K exhibits an topologically trivial indirect gap of $~6\mathrm{meV}$ and resembles density functional band structure with itinerant $4f$ state. For ${\mathrm{Ce}}_3{\mathrm{Pd}}_3{\mathrm{Bi}}_4$, no clear hybridization gap can be observed down to 4 K, and its momentum-resolved spectral function resembles electron-doped open-core $4f$ density functional calculations. The band nodal points of ${\mathrm{Ce}}_3{\mathrm{Pd}}_3{\mathrm{Bi}}_4$ at 4 K are protected by the gliding-mirror symmetry and form ringlike structure. Therefore, the ${\mathrm{Ce}}_3{\mathrm{Pt}}_3{\mathrm{Bi}}_4$ compound is topologically trivial Kondo insulator while the ${\mathrm{Ce}}_3{\mathrm{Pd}}_3{\mathrm{Bi}}_4$ compound is topological nodal-line semimetal.

Authors:

Cao, Chao ^[1]; Zhi, Guo-Xiang ^[2]; Zhu, Jian-Xin  ^[3]

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+ Show Author Affiliations

1. Hangzhou Normal Univ. (China)
2. Zhejiang Univ., Hangzhou (China)
3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)

Publication Date:

Wed Apr 22 00:00:00 EDT 2020

Research Org.:

Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:

USDOE Office of Science (SC). Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); 973 Project; USDOE

OSTI Identifier:

1739964

Alternate Identifier(s):

OSTI ID: 1615705

Report Number(s):

LA-UR-19-22826
Journal ID: ISSN 0031-9007; TRN: US2205507

Grant/Contract Number:  

89233218CNA000001; 11874137; 2014CB648400; LANL-E3B5

Resource Type:

Accepted Manuscript

Journal Name:

Physical Review Letters

Additional Journal Information:

Journal Volume: 124; Journal Issue: 16; Journal ID: ISSN 0031-9007

Publisher:

American Physical Society (APS)

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; Electronic structure; Kondo effect; spin-orbit coupling; topological phases of matter