Structural, vibrational, and electrical study of compressed BiTeBr
Článekpeer-reviewedpostprint Náhled není k dispozici
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Datum publikování
2016
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American Physical Society
Abstrakt
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.
Rozsah stran
p. "024110-1"-"024110-11"
ISSN
2469-9950
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Zdrojový dokument
Physical Review B, volume 93, issue: 2
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open access
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Klíčová slova
initio molecular-dynamics, total-energy calculations, augmented-wave method, basis-set, pressure, transition, plane, phase, semiconductors, emergence, initio molekulové dynamiky, Celkové energetické výpočty, Metoda rozšířené vlna, Základem-set, tlak, přechod, letadlo, fáze, polovodiče, vznik