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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 Ce 3 Pt 3 Bi 4 and Ce 3 Pd 3 Bi 4 . At high temperatures ( ~ 290 K ), the electronic structures of both compounds resemble the open-core 4 f density functional calculation results. For Ce 3 Pt 3 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 meV and resembles density functional band structure with itinerant 4 f state. For Ce 3 Pd 3 Bi 4 , no clear hybridization gap can be observed down to 4 K, and its momentum-resolved spectral function resembles electron-doped open-core 4 f density functional calculations. The band nodal points of Ce 3 Pd 3 Bi 4 at 4 K are protected by the gliding-mirror symmetry and form ringlike structure. Therefore, the Ce 3 Pt 3 Bi 4 compound is topologically trivial Kondo insulator while the Ce 3 Pd 3 Bi 4 compound is topological nodal-line semimetal.

Authors:
 [1];  [2]; ORCiD logo [3]
  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:
Research Org.:
Los Alamos National Lab. (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
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

Citation Formats

Cao, Chao, Zhi, Guo-Xiang, and Zhu, Jian-Xin. From Trivial Kondo Insulator Ce3Pt3Bi4 to Topological Nodal-Line Semimetal Ce3Pd3Bi4. United States: N. p., 2020. Web. https://doi.org/10.1103/physrevlett.124.166403.
Cao, Chao, Zhi, Guo-Xiang, & Zhu, Jian-Xin. From Trivial Kondo Insulator Ce3Pt3Bi4 to Topological Nodal-Line Semimetal Ce3Pd3Bi4. United States. https://doi.org/10.1103/physrevlett.124.166403
Cao, Chao, Zhi, Guo-Xiang, and Zhu, Jian-Xin. Wed . "From Trivial Kondo Insulator Ce3Pt3Bi4 to Topological Nodal-Line Semimetal Ce3Pd3Bi4". United States. https://doi.org/10.1103/physrevlett.124.166403. https://www.osti.gov/servlets/purl/1739964.
@article{osti_1739964,
title = {From Trivial Kondo Insulator Ce3Pt3Bi4 to Topological Nodal-Line Semimetal Ce3Pd3Bi4},
author = {Cao, Chao and Zhi, Guo-Xiang and Zhu, Jian-Xin},
abstractNote = {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 Ce3Pt3Bi4 and Ce3Pd3Bi4. At high temperatures (~290 K), the electronic structures of both compounds resemble the open-core 4f density functional calculation results. For Ce3Pt3Bi4, 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 meV and resembles density functional band structure with itinerant 4f state. For Ce3Pd3Bi4, 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 Ce3Pd3Bi4 at 4 K are protected by the gliding-mirror symmetry and form ringlike structure. Therefore, the Ce3Pt3Bi4 compound is topologically trivial Kondo insulator while the Ce3Pd3Bi4 compound is topological nodal-line semimetal.},
doi = {10.1103/physrevlett.124.166403},
journal = {Physical Review Letters},
number = 16,
volume = 124,
place = {United States},
year = {2020},
month = {4}
}

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