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Title: Tunable double-Weyl Fermion semimetal state in the SrSi 2 materials class

Abstract

We discuss first-principles topological electronic structure of noncentrosymmetric SrSi 2 materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi 2 is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr 1-xCa xSi 2 and Sr 1-xBa xSi 2 alloys is identified. Ca doping in SrSi 2 is shown to yield a double-Weyl semimetal with a large Fermi arc length, while Ba doping leads to a transition from the topological semimetal to a gapped insulator state. Our study indicates that SrSi 2 materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [6];  [2];  [7]
  1. Shenzhen Univ. (China). SZU-NUS Collaborative Center and International Collaborative Lab. of 2D Materials for Optoelectronic Science & Technology. Engineering Technology Research Center for 2D Materials Information Functional Devices and Systems of Guangdong Province. College of Optoelectronic Engineering; National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials. Graphene Research Centre
  2. National Univ. of Singapore (Singapore). Centre for Advanced 2D Materials. Graphene Research Centre. Dept. of Physics; Academia Sinica, Taipei (Taiwan). Inst. of Physics
  3. National Cheng Kung Univ., Tainan City (Taiwan). Dept. of Physics
  4. National Sun Yat-sen Univ., Kaohsiung (Taiwan). Dept. of Physics
  5. Shenzhen Univ. (China). SZU-NUS Collaborative Center and International Collaborative Lab. of 2D Materials for Optoelectronic Science & Technology. Engineering Technology Research Center for 2D Materials Information Functional Devices and Systems of Guangdong Province. College of Optoelectronic Engineering
  6. Hanyang Univ., Seoul (Korea, Republic of). Multidisciplinary Computational Lab. Dept. of Electrical and Biomedical Engineering
  7. Northeastern Univ., Boston, MA (United States). Dept. of Physics
Publication Date:
Research Org.:
Northeastern Univ., Boston, MA (United States); Shenzhen Univ. (China); National Univ. of Singapore (Singapore); Hanyang Univ., Seoul (Korea, Republic of); National Cheng Kung Univ., Tainan City (Taiwan); National Sun Yat-sen Univ., Kaohsiung (Taiwan)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Shenzhen Peacock Plan (China); Science and Technology Planning Project of Guangdong Province (China); Educational Commission of Guangdong Province (China); Singapore National Research Foundation (NRF); National Research Foundation of Korea (NRF); Ministry of Science and Technology (MOST) (Taiwan)
OSTI Identifier:
1500006
Grant/Contract Number:  
FG02-07ER46352; AC02-05CH11231; 827-000113; KQTD2016053112042971; 2016B050501005; 2016KSTCX126; NRF-NRFF2013-03; 201500000002559; 107-2636-M-006 -004; 105-2112-M-110-014-MY3
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; electronic properties and materials; topological insulators

Citation Formats

Singh, Bahadur, Chang, Guoqing, Chang, Tay-Rong, Huang, Shin-Ming, Su, Chenliang, Lin, Ming-Chieh, Lin, Hsin, and Bansil, Arun. Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class. United States: N. p., 2018. Web. doi:10.1038/s41598-018-28644-y.
Singh, Bahadur, Chang, Guoqing, Chang, Tay-Rong, Huang, Shin-Ming, Su, Chenliang, Lin, Ming-Chieh, Lin, Hsin, & Bansil, Arun. Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class. United States. doi:10.1038/s41598-018-28644-y.
Singh, Bahadur, Chang, Guoqing, Chang, Tay-Rong, Huang, Shin-Ming, Su, Chenliang, Lin, Ming-Chieh, Lin, Hsin, and Bansil, Arun. Thu . "Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class". United States. doi:10.1038/s41598-018-28644-y. https://www.osti.gov/servlets/purl/1500006.
@article{osti_1500006,
title = {Tunable double-Weyl Fermion semimetal state in the SrSi2 materials class},
author = {Singh, Bahadur and Chang, Guoqing and Chang, Tay-Rong and Huang, Shin-Ming and Su, Chenliang and Lin, Ming-Chieh and Lin, Hsin and Bansil, Arun},
abstractNote = {We discuss first-principles topological electronic structure of noncentrosymmetric SrSi2 materials class based on the hybrid exchange-correlation functional. Topological phase diagram of SrSi2 is mapped out as a function of the lattice constant with focus on the semimetal order. A tunable double-Weyl Fermion state in Sr1-xCaxSi2 and Sr1-xBaxSi2 alloys is identified. Ca doping in SrSi2 is shown to yield a double-Weyl semimetal with a large Fermi arc length, while Ba doping leads to a transition from the topological semimetal to a gapped insulator state. Our study indicates that SrSi2 materials family could provide an interesting platform for accessing the unique topological properties of Weyl semimetals.},
doi = {10.1038/s41598-018-28644-y},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 8,
place = {United States},
year = {2018},
month = {7}
}

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