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Title: Tunability of the topological nodal-line semimetal phase in ZrSi X -type materials ( X = S ,   Se ,   Te )

The discovery of a topological nodal-line (TNL) semimetal phase in ZrSiS has invigorated the study of other members of this family. In this paper, we present a comparative electronic structure study of $$\mathrm{ZrSi}X$$ (where $$X=\text{S}$$, Se, Te) using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. Our ARPES studies show that the overall electronic structure of $$\mathrm{ZrSi}X$$ materials comprises the diamond-shaped Fermi pocket, the nearly elliptical-shaped Fermi pocket, and a small electron pocket encircling the zone center ($$\mathrm{{\Gamma}}$$) point, the $M$ point, and the $X$ point of the Brillouin zone, respectively. We also observe a small Fermi surface pocket along the $$M{-}\mathrm{{\Gamma}}{-}M$$ direction in ZrSiTe, which is absent in both ZrSiS and ZrSiSe. Furthermore, our theoretical studies show a transition from nodal-line to nodeless gapped phase by tuning the chalcogenide from S to Te in these material systems. Finally, our findings provide direct evidence for the tunability of the TNL phase in $$\mathrm{ZrSi}X$$ material systems by adjusting the spin-orbit coupling strength via the $X$ anion.
Authors:
 [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [1] ;  [1] ;  [1] ;  [3] ;  [5] ;  [6] ;  [2] ;  [7] ;  [1]
  1. Univ. of Central Florida, Orlando, FL (United States). Dept. of Physics
  2. Princeton Univ., NJ (United States). Joseph Henry Lab. Dept. of Physics
  3. Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
  4. Academia Sinica, Taipei (Taiwan). Inst. of Physics; National Taiwan Univ., Taipei (Taiwan). Center for Condensed Matter Sciences
  5. Polish Academy of Sciences (PAS), Wroclaw (Poland). Inst. of Low Temperature and Structure Research
  6. National Taiwan Univ., Taipei (Taiwan). Center for Condensed Matter Sciences
  7. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Maria Curie-Sklodowska Univ., Lublin (Poland). Inst. of Physics
Publication Date:
Report Number(s):
LA-UR-17-30296
Journal ID: ISSN 2469-9950
Grant/Contract Number:
AC52-06NA25396; NSF-DMR-1507585; NSF-DMR-1006492; GBMF4547
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 16; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Central Florida, Orlando, FL (United States); Princeton Univ., NJ (United States); Uppsala Univ. (Sweden)
Sponsoring Org:
USDOE; National Science Foundation (NSF); Univ. of Central Florida (United States); Gordon and Betty Moore Foundation (United States); Swedish Research Council (VR)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; electronic structure; Fermi surface; topological materials; node-line semimetals; angle-resolved photoemission spectroscopy; first-principles calculations
OSTI Identifier:
1441315

Hosen, M. Mofazzel, Dimitri, Klauss, Belopolski, Ilya, Maldonado, Pablo, Sankar, Raman, Dhakal, Nagendra, Dhakal, Gyanendra, Cole, Taiason, Oppeneer, Peter M., Kaczorowski, Dariusz, Chou, Fangcheng, Hasan, M. Zahid, Durakiewicz, Tomasz, and Neupane, Madhab. Tunability of the topological nodal-line semimetal phase in ZrSiX -type materials ( X=S, Se, Te ). United States: N. p., Web. doi:10.1103/PhysRevB.95.161101.
Hosen, M. Mofazzel, Dimitri, Klauss, Belopolski, Ilya, Maldonado, Pablo, Sankar, Raman, Dhakal, Nagendra, Dhakal, Gyanendra, Cole, Taiason, Oppeneer, Peter M., Kaczorowski, Dariusz, Chou, Fangcheng, Hasan, M. Zahid, Durakiewicz, Tomasz, & Neupane, Madhab. Tunability of the topological nodal-line semimetal phase in ZrSiX -type materials ( X=S, Se, Te ). United States. doi:10.1103/PhysRevB.95.161101.
Hosen, M. Mofazzel, Dimitri, Klauss, Belopolski, Ilya, Maldonado, Pablo, Sankar, Raman, Dhakal, Nagendra, Dhakal, Gyanendra, Cole, Taiason, Oppeneer, Peter M., Kaczorowski, Dariusz, Chou, Fangcheng, Hasan, M. Zahid, Durakiewicz, Tomasz, and Neupane, Madhab. 2017. "Tunability of the topological nodal-line semimetal phase in ZrSiX -type materials ( X=S, Se, Te )". United States. doi:10.1103/PhysRevB.95.161101. https://www.osti.gov/servlets/purl/1441315.
@article{osti_1441315,
title = {Tunability of the topological nodal-line semimetal phase in ZrSiX -type materials ( X=S, Se, Te )},
author = {Hosen, M. Mofazzel and Dimitri, Klauss and Belopolski, Ilya and Maldonado, Pablo and Sankar, Raman and Dhakal, Nagendra and Dhakal, Gyanendra and Cole, Taiason and Oppeneer, Peter M. and Kaczorowski, Dariusz and Chou, Fangcheng and Hasan, M. Zahid and Durakiewicz, Tomasz and Neupane, Madhab},
abstractNote = {The discovery of a topological nodal-line (TNL) semimetal phase in ZrSiS has invigorated the study of other members of this family. In this paper, we present a comparative electronic structure study of $\mathrm{ZrSi}X$ (where $X=\text{S}$, Se, Te) using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. Our ARPES studies show that the overall electronic structure of $\mathrm{ZrSi}X$ materials comprises the diamond-shaped Fermi pocket, the nearly elliptical-shaped Fermi pocket, and a small electron pocket encircling the zone center ($\mathrm{{\Gamma}}$) point, the $M$ point, and the $X$ point of the Brillouin zone, respectively. We also observe a small Fermi surface pocket along the $M{-}\mathrm{{\Gamma}}{-}M$ direction in ZrSiTe, which is absent in both ZrSiS and ZrSiSe. Furthermore, our theoretical studies show a transition from nodal-line to nodeless gapped phase by tuning the chalcogenide from S to Te in these material systems. Finally, our findings provide direct evidence for the tunability of the TNL phase in $\mathrm{ZrSi}X$ material systems by adjusting the spin-orbit coupling strength via the $X$ anion.},
doi = {10.1103/PhysRevB.95.161101},
journal = {Physical Review B},
number = 16,
volume = 95,
place = {United States},
year = {2017},
month = {4}
}

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