High-pressure vibrational and optical study of Bi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>Te<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>

Vilaplana, R.; Gomis, O.; Manjón, F. J.; Segura, A.; Pérez-González, E.; Rodríguez‐Hernández, P.; Múñoz, A.; González, J.; Marín-Borrás, V.; Muñoz‐Sanjosé, V.; Drašar, Č.; Kucek, V.

doi:10.1103/physrevb.84.104112

Cited by 108 publications

(100 citation statements)

References 69 publications

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“…GGA-PBEsol shows intermediate values between the results obtained from the GGA-PBE and LDA. This agrees with previously reported calculation results for solid phases [7,8,41]. A comparison with the experimental lattice parameters for ZrC and ZrN [38,40,42,43] shows that the GGA-PBEsol yields the most accurate values of the three exchange correlation functionals.…”

Section: Structural Optimization and Elastic Properties Of Zr(c 1àx Nsupporting

confidence: 91%

Elastic and electronic properties of partially ordered and disordered Zr(C1−N ) solid solution compounds: A first principles calculation study

Kim

Kwon

Kim

et al. 2015

Journal of Alloys and Compounds

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Section: Structural Optimization and Elastic Properties Of Zr(c 1àx Nsupporting

confidence: 91%

Elastic and electronic properties of partially ordered and disordered Zr(C1−N ) solid solution compounds: A first principles calculation study

Kim

Kwon

Kim

et al. 2015

Journal of Alloys and Compounds

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“…This feature was interpreted as indicative of the occurrence of an ETT near 4 GPa, similar to that observed in several topological insulators (Bi 2 Se 3 , Bi 2 Te 3 , and Sb 2 Te 3 ) [51][52][53]. Our measurements of the full width at half maximum of this Raman mode in BiTeBr (see Fig.…”

Section: -6mentioning

confidence: 73%

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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“…The first isostructural phase transition from phase I to phase II is attributed to electronic topological transition, which has been observed in Bi 2 Te 3 , Sb 2 Te 3 and Bi 2 Se 3 . [22][23][24] The electrical and crystal structures of phase IV are also identified in combination with theoretical calculation.…”

Section: Introductionmentioning

confidence: 99%

Pressure induced Ag2Te polymorphs in conjunction with topological non trivial to metal transition

et al. 2016

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Silver telluride (Ag2Te) is well known as superionic conductor and topological insulator with polymorphs. Pressure induced three phase transitions in Ag2Te have been reported in previous. Here, we experimentally identified high pressure phase above 13 GPa of Ag2Te by using high pressure synchrotron x ray diffraction method in combination with evolutionary crystal structure prediction, showing it crystallizes into a monoclinic structure of space group C2/m with lattice parameters a = 6.081Å, b = 5.744Å, c = 6.797 Å, β = 105.53°. The electronic properties measurements of Ag2Te reveal that the topologically non-trivial semiconducting phase I and semimetallic phase II previously predicated by theory transformed into bulk metals for high pressure phases in consistent with the first principles calculations.

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High-pressure vibrational and optical study of Bi2Te3

Abstract: Spectrum of -Bi 2 Te 3 at 13.3 GPa and the corresponding fit of Voigt profiles corresponding to the Raman-active modes of the C2/m structure.

Cited by 108 publications

References 69 publications

Elastic and electronic properties of partially ordered and disordered Zr(C1−N ) solid solution compounds: A first principles calculation study

Elastic and electronic properties of partially ordered and disordered Zr(C1−N ) solid solution compounds: A first principles calculation study

Structural, vibrational, and electrical study of compressed BiTeBr

Pressure induced Ag2Te polymorphs in conjunction with topological non trivial to metal transition

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