High-Pressure Phase Transitions and Structures of Topological Insulator BiTeI

Chen, Yuanzheng; Xi, Xiaoxiang; Yim, Wai‐Leung; Peng, Feng; Wang, Yanchao; Wang, Hui; Ma, Yanming; Liu, Guangtao; Sun, Chia‐Chung; Ma, Chunlan; Chen, Zhiqiang; Berger, H.

doi:10.1021/jp409824g

Cited by 54 publications

(81 citation statements)

References 37 publications

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“…1(d)]. Previously, an orthorhombic P 4/nmm structure has been suggested for phase III of BiTeI from combined XRD measurements and theoretical calculations [36]. This P 4/nmm structure corresponds to more rich Raman active modes with nine E g modes besides A 1g , B 1g , and B 2g .…”

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confidence: 87%

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Realization of insulating state and superconductivity in the Rashba semiconductor BiTeCl

et al. 2016

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Layered non-centrosymmetric bismuth tellurohalides are being examined as candidates for topological insulators. Pressure is believed to be essential for inducing and tuning topological order in these systems. Through electrical transport and Raman scattering measurements, we find superconductivity in two high-pressure phases of BiTeCl with the different normal state features, carrier characteristics, and upper critical field behaviors. Superconductivity emerges when the resistivity maximum or charge density wave is suppressed by the applied pressure and then persists till the highest pressure of 51 GPa measured. The huge enhancement of the resistivity with three magnitude of orders indicates the possible achievement of the topological order in the dense insulating phase. These findings not only enrich the superconducting family from topological insulators but also pave the road on the search of topological superconductivity in bismuth tellurohalides.PACS numbers: 74.62. Fj, 74.25.Dw, Topological insulators represent the newly discovered phase of matter with insulating bulk state but topologically protected metallic surface state due to the timereversal symmetry and strong spin-orbital interaction [1,2]. Searching for topological superconductivity is one of the hottest topics due to the exploration of fundamental physics and the potential applications in topological quantum computation [3,4] [15]. However, the identification of their topological superconductivity is still a hard task and under debate [7,9]. In most cases, pressure is needed to drive topological insulators to superconductors. Superconductivity is usually accompanied by the electronic topological transition and/or structural transition [6,11]. It remains unclear whether such a transition is essential for inducing superconductivity in topological insulators.The class of non-centrosymmetric bismuth tellurohalides (BiTeX with X=Cl, Br, I) exhibit large Rashbatype splittings in the bulk bands [16][17][18][19][20], and they are potential candidates for building the spintronic devices. Pressure-induced topological quantum phase transition was predicted for Rashba semiconductor BiTeI [21]. However, controversial conclusions were drawn from the following experiments on this material [22,23]. Recently, BiTeCl was discovered to be the first example of inversion asymmetric topological insulator (IATI) from angleresolved photoemission spectroscopy (ARPES) experiment [24]. This was soon supported by the transport measurement [25]. Unlike the previously discovered three dimensional topological insulators with inversion symmetry, the inversion symmetry is naturally broken by the crystal structure in IATI. It is highly possible to realize the topological magneto-electric effects and the topological superconductivity [24,26,27]. However, quantum oscillation measurements excluded the existence of Dirac surface state in BiTeCl single crystals [28,29]. Such contradiction may come from the strong surface polarity which would generate large effective pressure along the ...

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confidence: 87%

“…The P nma structure has more Raman vibrational modes (6A g +3B 1g +6B 2g +3B 3g ). This phase was predicted to be a semiconductor in BiTeI [36]. The temperature dependence of the resistivity of BiTeCl shown in Fig.…”

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confidence: 96%

Realization of insulating state and superconductivity in the Rashba semiconductor BiTeCl

et al. 2016

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“…In particular, a pressureinduced topological quantum phase transition (TQPT) has been claimed to occur in BiTeI on the basis of infrared data and density functional theory (DFT) calculations [13][14][15] which was subsequently questioned [16] on the basis of more infrared data and improved GW band structure calculations [17]. * Corresponding author: juasant2@upvnet.upv.es Furthermore, several pressure-induced phase transitions have been discovered in BiTeI, the properties of which have not been studied in detail [14][15][16]18]. Additionally, BiTeCl has been recently found to become superconducting at high pressures [19], but whether it is the first topological superconductor ever observed is still under discussion.…”

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confidence: 99%

Structural, vibrational, and electrical study of compressed BiTeBr

et al. 2016

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Compresed BiTeBr has been studied from a joint experimental and theoretical perspective. Room-temperature x-ray diffraction, Raman scattering, and transport measurements at high pressures have been performed in this layered semiconductor and interpreted with the help of ab initio calculations. A reversible first-order phase transition has been observed above 6-7 GPa, but changes in structural, vibrational, and electrical properties have also been noted near 2 GPa. Structural and vibrational changes are likely due to the hardening of interlayer forces rather than to a second-order isostructural phase transition while electrical changes are mainly attributed to changes in the electron mobility. The possibility of a pressure-induced electronic topological transition and of a pressure-induced quantum topological phase transition in BiTeBr and other bismuth tellurohalides, like BiTeI, is also discussed.

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“…Prompted by the discovery 1 of Rashba splittings in the band structure of BiTeI, density-functional calculations have increasingly been employed [5][6][7][8][9][10][11][12][13][14] to explore the electronic and crystal structure of this semiconductor. Curiously, although BiTeI is often described to have a layered structure where the triple Bi-Te-I layers are stacked along an axis perpendicular to the layers, the van der Waals attractions were not explicitly included in these studies.…”

Section: Introductionmentioning

confidence: 99%

Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study

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2015

Phys. Rev. B

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Semilocal and dispersion-corrected density-functional calculations have been performed to study the crystal structure, equation of state, and electronic structure of metal tellurohalides with chemical formula MeTeI where Me=Bi, Au, or Pd. A comparative investigation of the results of these calculations is conducted, which reveals the role of van der Waals attraction. It is shown that the prediction of crystal structure of metal tellurohalides is systematically improved thanks to the inclusion of van der Waals dispersion. It is found for BiTeI and AuTeI that the energy versus volume curve is anomalously flat in the vicinity of equilibrium volume and the calculated equation of state has an excessively steep slope in the low-pressure region, which are also fixed in the dispersioncorrected calculations. Analysis based on the computation of the volume and axial compressibilities shows that predicting the anisotropy of BiTeI via the semilocal calculations yields an unrealistic result whereas the results of dispersion-corrected calculations agree with the experimental compressibility data. Our calculations render that BiTeI (AuTeI) is a narrow band gap semiconductor with Rashba-type spin-splitting at the band edges (with an indirect band gap) while PdTeI is a metal with relatively low density of states at the Fermi level. The band gaps of BiTeI and AuTeI obtained via semilocal (dispersion-corrected) calculations are found to be greater (smaller) than the respective experimental values, which is against (in line with) the expected trend. Similarly, the Rashba parameters of BiTeI are bracketed by the respective values obtained via semilocal and dispersion-corrected calculations, e.g., a larger value for the Rashba parameter αR is obtained in association with the reduction of the band gap caused by modification of the crystal structure owing to van der Waals attraction. Excellent agreement with the experimental Rashba parameters is obtained via interpolation of the calculated (semilocal and dispersion-corrected) values.

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High-Pressure Phase Transitions and Structures of Topological Insulator BiTeI

Cited by 54 publications

References 37 publications

Realization of insulating state and superconductivity in the Rashba semiconductor BiTeCl

Realization of insulating state and superconductivity in the Rashba semiconductor BiTeCl

Structural, vibrational, and electrical study of compressed BiTeBr

Crystal and electronic structure of BiTeI, AuTeI, and PdTeI compounds: A dispersion-corrected density-functional study

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