000195414 001__ 195414
000195414 005__ 20180913062315.0
000195414 0247_ $$2doi$$a10.1021/jp4098249g
000195414 022__ $$a1932-7447
000195414 02470 $$2ISI$$a000328101200054
000195414 037__ $$aARTICLE
000195414 245__ $$aHigh-Pressure Phase Transitions and Structures of Topological Insulator BiTel
000195414 260__ $$aWashington$$bAmer Chemical Soc$$c2013
000195414 269__ $$a2013
000195414 300__ $$a7
000195414 336__ $$aJournal Articles
000195414 520__ $$aBeing 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.
000195414 700__ $$aChen, Yuanzheng$$uJilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
000195414 700__ $$aXi, Xiaoxiang
000195414 700__ $$aYim, Wai-Leung$$uAgcy Sci Technol & Res, Inst High Performance Comp, Singapore 138632, Singapore
000195414 700__ $$aPeng, Feng$$uJilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
000195414 700__ $$aWang, Yanchao$$uJilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
000195414 700__ $$aWang, Hui$$uJilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
000195414 700__ $$aMa, Yanming$$uJilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
000195414 700__ $$aLiu, Guangtao$$uJilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
000195414 700__ $$aSun, Chenglin$$uJilin Univ, Coll Phys, Changchun 130012, Peoples R China
000195414 700__ $$aMa, Chunli$$uJilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
000195414 700__ $$aChen, Zhiqiang$$uSUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA
000195414 700__ $$0240360$$aBerger, H.$$g104502
000195414 773__ $$j117$$k48$$q25677-25683$$tJournal Of Physical Chemistry C
000195414 909C0 $$0252170$$pLSE$$xU10153
000195414 909CO $$ooai:infoscience.tind.io:195414$$pSB$$particle
000195414 917Z8 $$x107920
000195414 937__ $$aEPFL-ARTICLE-195414
000195414 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000195414 980__ $$aARTICLE