Saddle-point Van Hove singularity and dual topological state in Pt2HgSe3

Ghosh, Barun; Mardanya, Sougata; Singh, Bahadur; Zhou, Xiaoting; Wang, Baokai; Chang, Tay-Rong; Su, Chenliang; Lin, Hsin; Agarwal, Amit; Bansil, Arun

doi:10.1103/physrevb.100.235101

Title: Saddle-point Van Hove singularity and dual topological state in Pt₂HgSe₃

Journal Article · 01 December 2019 · Physical Review B

DOI: https://doi.org/10.1103/physrevb.100.235101 · OSTI ID:1800448

Ghosh, Barun ^[1]; Mardanya, Sougata ^[2];

^[3]; Zhou, Xiaoting ^[4]; Wang, Baokai ^[5]; Chang, Tay-Rong ^[6]; Su, Chenliang ^[7]; Lin, Hsin ^[8]; Agarwal, Amit ^[2]; Bansil, Arun ^[5]

Indian Inst. of Technology (IIT), Kanpur (India); OSTI
Indian Inst. of Technology (IIT), Kanpur (India)
Shenzhen Univ. (China); Northeastern Univ., Boston, MA (United States)
California State Univ., Northridge, CA (United States); National Cheng Kung Univ., Tainan City (Taiwan)
Northeastern Univ., Boston, MA (United States)
National Cheng Kung Univ., Tainan City (Taiwan); Center for Quantum Frontiers of Research and Technology (QFort), Tainan (Taiwan)
Shenzhen Univ. (China)
Academia Sinica, Taipei (Taiwan)

Saddle-point Van Hove singularities in the topological surface states are interesting because they can provide a new pathway for accessing exotic correlated phenomena in topological materials. Here, based on first-principles calculations combined with a k · p model Hamiltonian analysis, we show that the layered platinum mineral jacutingaite (Pt₂HgSe₃) harbors saddlelike topological surface states with associated Van Hove singularities. Pt₂HgSe₃ is shown to host two distinct types of nodal lines without spin-orbit coupling (SOC), which are protected by combined inversion ($$\mathcal{I}$$) and time-reversal ($$\mathcal{T}$$) symmetries. Switching on the SOC gaps out the nodal lines and drives the system into a topological state with nonzero weak topological invariant $$Z_2$$ = (0; 001) and mirror Chern number $$n_M$$ = –2. Surface states on the naturally cleaved (001) surface are found to be nontrivial with a unique saddlelike energy dispersion with type II Van Hove singularities. We also discuss how modulating the crystal structure can drive Pt₂HgSe₃ into a Dirac semimetal state with a pair of Dirac points. In this work, our results indicate that Pt₂HgSe₃ is an ideal candidate material for exploring the properties of topological insulators with saddlelike surface states.

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

Sponsoring Organization:: National Center for Theoretical Sciences (NCTS); Taiwan Ministry of Science and Technology (MOST); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46352

OSTI ID:: 1800448

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 23 Vol. 100; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Emergent dual topology in the three-dimensional Kane-Mele Pt 2 HgSe 3 Marrazzo, Antimo; Marzari, Nicola; Gibertini, Marco Physical Review Research, Vol. 2, Issue 1 https://doi.org/10.1103/physrevresearch.2.012063	journal	March 2020
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Title: Saddle-point Van Hove singularity and dual topological state in Pt₂HgSe₃