Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides

Wang, Baokai; Singh, Bahadur; Ghosh, Barun; Chiu, Wei-Chi; Hosen, M. Mofazzel; Zhang, Qitao; Ying, Li; Neupane, Madhab; Agarwal, Amit; Lin, Hsin; Bansil, Arun

doi:10.1103/physrevb.100.205118

Title: Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides

Journal Article · Tue Nov 12 00:00:00 EST 2019 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.100.205118· OSTI ID:1577816

^[1];

^[2]; Ghosh, Barun ^[3]; Chiu, Wei-Chi ^[1]; Hosen, M. Mofazzel ^[4]; Zhang, Qitao ^[5]; Ying, Li ^[5]; Neupane, Madhab ^[4]; Agarwal, Amit ^[3];

^[6]; Bansil, Arun ^[1]

Northeastern Univ., Boston, MA (United States)
Northeastern Univ., Boston, MA (United States); Shenzhen Univ. (China)
Indian Inst. of Technology (IIT), Kanpur (India)
Univ. of Central Florida, Orlando, FL (United States)
Shenzhen Univ. (China)
Academia Sinica, Taipei (Taiwan)

The interplay between topology and crystalline symmetries in materials can lead to a variety of topological crystalline insulator (TCI) states. Despite significant effort towards their experimental realization, so far only Pb_1–xSn_xTe has been confirmed as a mirror-symmetry-protected TCI. In this work, based on first-principles calculations combined with a symmetry analysis, we identify a rotational-symmetry-protected TCI state in the transition metal dipnictide RX₂ family, where R = Ta or Nb and X = P, As, or Sb. Taking TaAs₂ as an exemplar system, we show that its low-energy band structure consists of two types of bulk nodal lines in the absence of spin-orbit coupling (SOC) effects. Turning on the SOC opens a continuous band gap in the energy spectrum and drives the system into a C₂T -symmetry-protected TCI state. On the (010) surface, we show the presence of rotationalsymmetry- protected nontrivial Dirac cone states within a local bulk energy gap of ~300 meV. Interestingly, the Dirac cones have tilted energy dispersion, realizing a type-II Dirac fermion state in a topological crystalline insulator. Our results thus indicate that the TaAs₂ materials family provides an ideal setting for exploring the unique physics associated with type-II Dirac fermions in rotational-symmetry-protected TCIs.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Northeastern Univ., Boston, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); Shenzhen Peacock Plan; Guangdong Province; Council of Scientific & Industrial Research (CSIR); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46352; KQTD2016053112042971; 2016B050501005; FA9550-17-1-0415; DMR-1847962

OSTI ID:: 1577816

Journal Information:: Physical Review. B, Vol. 100, Issue 20; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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