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Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study

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dc.contributor.author Devidas, T. R.
dc.contributor.author Shekar, N. V. Chandra
dc.contributor.author Sundar, C. S.
dc.contributor.author Chithaiah, P.
dc.contributor.author Sorb, Y. A.
dc.contributor.author Bhadram, V. S.
dc.contributor.author Chandrabhas, Narayana
dc.contributor.author Pal, K.
dc.contributor.author Waghmare, Umesh V.
dc.contributor.author Rao, C. N. R.
dc.date.accessioned 2017-02-21T06:56:20Z
dc.date.available 2017-02-21T06:56:20Z
dc.date.issued 2014
dc.identifier.citation Devidas, TR; Shekar, NVC; Sundar, CS; Chithaiah, P; Sorb, YA; Bhadram, VS; Chandrabhas, N; Pal, K; Waghmare, UV; Rao, CNR, Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study. Journal of Physics-Condensed Matter 2014, 26 (27), 275502 http://dx.doi.org/10.1088/0953-8984/26/27/275502 en_US
dc.identifier.citation Journal of Physics-Condensed Matter en_US
dc.identifier.citation 26 en_US
dc.identifier.citation 27 en_US
dc.identifier.issn 0953-8984
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2342
dc.description Restricted Access en_US
dc.description.abstract Noting that BiI3 and the well-known topological insulator (TI) Bi2Se3 have the same high symmetry parent structures, and that it is desirable to find a wide-band gap TI, we determine here the effects of pressure on the structure, phonons and electronic properties of rhombohedral BiI3. We report a pressure-induced insulator-metal transition near 1.5 GPa, using high pressure electrical resistivity and Raman measurements. X-ray diffraction studies, as a function of pressure, reveal a structural peculiarity of the BiI3 crystal, with a drastic drop in c/a ratio at 1.5 GPa, and a structural phase transition from rhombohedral to monoclinic structure at 8.8 GPa. Interestingly, the metallic phase, at relatively low pressures, exhibits minimal resistivity at low temperatures, similar to that in Bi2Se3. We corroborate these findings with first-principles calculations and suggest that the drop in the resistivity of BiI3 in the 1-3 GPa range of pressure arises possibly from the appearance of an intermediate crystal phase with a lower band-gap and hexagonal crystal structure. Calculated Born effective charges reveal the presence of metallic states in the structural vicinity of rhombohedral BiI3. Changes in the topology of the electronic bands of BiI3 with pressure, and a sharp decrease in the c/a ratio below 2 GPa, are shown to give rise to changes in the slope of phonon frequencies near that pressure. en_US
dc.description.uri 1361-648X en_US
dc.description.uri http://dx.doi.org/10.1088/0953-8984/26/27/275502 en_US
dc.language.iso English en_US
dc.publisher IoP Publishing Ltd en_US
dc.rights @IoP Publishing Ltd, 2014 en_US
dc.subject Condensed Matter Physics en_US
dc.subject Insulator-Metal Transition en_US
dc.subject High-Pressure Xrd en_US
dc.subject Density Functional Theory en_US
dc.subject Density-Functional Theory en_US
dc.subject Single Dirac Cone en_US
dc.subject Topological Insulators en_US
dc.subject Crystal-Structure en_US
dc.subject Bi2Te3 en_US
dc.subject Surface en_US
dc.subject Sb2Te3 en_US
dc.subject Bi2Se3 en_US
dc.title Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI3: a combined experimental and theoretical study en_US
dc.type Article en_US


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