High-Pressure Phase Transitions and Structures of Topological Insulator BiTeI

Being a giant bulk Rashba semiconductor, the ambient-pressure phase of BiTeI was predicted to transform into a topological insulator under pressure at 1.7–4.1 GPa [ Nat. Commun. 2012, 3, 679 ]. Because the structure governs the new quantum state of matter, it is essential to establish the high-press...

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Veröffentlicht in:Journal of physical chemistry. C 2013-12, Vol.117 (48), p.25677-25683
Hauptverfasser: Chen, Yuanzheng, Xi, Xiaoxiang, Yim, Wai-Leung, Peng, Feng, Wang, Yanchao, Wang, Hui, Ma, Yanming, Liu, Guangtao, Sun, Chenglin, Ma, Chunli, Chen, Zhiqiang, Berger, H
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Sprache:eng
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Zusammenfassung:Being a giant bulk Rashba semiconductor, the ambient-pressure phase of BiTeI was predicted to transform into a topological insulator under pressure at 1.7–4.1 GPa [ Nat. Commun. 2012, 3, 679 ]. Because the structure governs the new quantum state of matter, it is essential to establish the high-pressure phase transitions and structures of BiTeI for better understanding its topological nature. Here, we report a joint theoretical and experimental study up to 30 GPa to uncover two orthorhombic high-pressure phases of Pnma and P4/nmm structures named phases II and III, respectively. Phases II (stable at 8.8–18.9 GPa) and III (stable at >18.9 GPa) were first predicted by our first-principles structure prediction calculations based on the calypso method and subsequently confirmed by our high-pressure powder X-ray diffraction experiment. Phase II can be regarded as a partially ionic structure, consisting of positively charged (BiTe)+ ladders and negatively charged I– ions. Phase III is a typical ionic structure characterized by interconnected cubic building blocks of Te–Bi–I stacking. Application of pressures up to 30 GPa tuned effectively the electronic properties of BiTeI from a topological insulator to a normal semiconductor and eventually a metal having a potential of superconductivity.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp409824g