Structural, vibrational, and electrical study of compressed BiTeBr

Sans, J. A.; Manjón, F. J.; Pereira, Aledir Silveira; Vilaplana, R.; Gomis, O.; Segura, A.; Múñoz, A.; Rodríguez‐Hernández, P.; Popescu, Cătălin; Drašar, Č.; Ruleova, P.

doi:10.1103/physrevb.93.024110

Cited by 26 publications

(47 citation statements)

References 61 publications

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“…An analysis of BiTeBr and BiTeCl shows the absence of TPT in these compounds. In BiTeBr, a CPT occurs before the TPT that precludes the latter that is in agreement with results of [28]. In BiTeCl, the topological phase does not appear due to a relatively large band gap at zero pressure.…”

Section: Introductionsupporting

confidence: 89%

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Pressure effects on crystal and electronic structure of bismuth tellurohalides

et al. 2016

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We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized through the formation of an intermediate phase, a Weyl semimetal, that leads to modification of surface state dispersions. In the topologically trivial phase, the surface states exhibit a Bychkov-Rashba type dispersion. The Weyl semimetal phase exists in a narrow pressure interval of 0.2 GPa. After the Weyl semimetal-TI transition occurs, the surface electronic structure is characterized by gapless states with linear dispersion. The peculiarities of the surface states modification under pressure depend on the band-bending effect. We have also calculated the frequencies of Raman active modes for BiTeI in the proposed high-pressure crystal phases in order to compare them with available experimental data. Unlike BiTeI, in BiTeBr and BiTeCl the topological phase transition does not occur. In BiTeBr, the crystal structure changes with pressure but the phase remains a trivial one. However, the transition appears to be possible if the low-pressure crystal structure is retained. In BiTeCl under pressure, the topological phase does not appear up to 18 GPa due to a relatively large band gap width in this compound.

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Section: Introductionsupporting

confidence: 89%

“…It was also shown that this hexagonal-orthorhombic CPT occurs at a pressure of ∼6GPa [24]. For the BiTeBr compound, the CPT has been experimentally observed at similar pressures (6-7 GPa) [28].…”

Section: Introductionmentioning

confidence: 68%

Pressure effects on crystal and electronic structure of bismuth tellurohalides

et al. 2016

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“…Therefore, the geometric optimization process is performed to detect that the structure is the correct structure. The lattice parameters obtained as a result of optimization are given in Table 1 [29,30,[33][34][35][36][37][38].…”

Section: Resultsmentioning

confidence: 99%

“…Such a low value is a good indicator for an adequate convergence of the calculations. [30][31][32][33][34][35][36][37][38][39]. The atomic positions belonging to these compounds are given in Table 1.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

et al. 2017

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“…For completeness, the experimental and theoretical pressure dependence of the axial ratios of 41,84 because the minimum of the c/a ratio can be originated by a change in the ratio of interlayer/intralayer forces, and it cannot be taken for granted that this change should be necessarily translated into a change in the electronic density of states near the Fermi level.…”

Section: Hp-xrd Measurementsmentioning

confidence: 99%

Structural, Vibrational, and Electronic Study of α-As₂Te₃ under Compression

et al. 2016

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We report a study of the structural, vibrational, and electronic properties of layered monoclinic arsenic telluride (α-As 2 Te 3 ) at high pressures. Powder x-ray diffraction and Raman scattering measurements up to 17 GPa have been complemented with ab initio total-energy, lattice dynamics, and electronic band structure calculations. Our measurements, which include previously unreported Raman scattering measurements for crystalline α-As 2 Te 3 , show that this compound undergoes a reversible phase transition above 14 GPa at room temperature. The monoclinic crystalline structure of α-As 2 Te 3 and its behavior under compression are analysed by means of the compressibility tensor. Major structural and vibrational changes are observed in the range between 2 and 4 GPa and can be ascribed to the strengthening of interlayer bonds. No evidence of any isostructural phase transition has been observed in α-As 2 Te 3 . A comparison with other group-15 sesquichalcogenides allows understanding the structure of α-As 2 Te 3 and its behavior under compression based on the activity of the cation lone electron pair in these compounds. Finally, our electronic band structure calculations show that α-As 2 Te 3 is a semiconductor at 1 atm, which undergoes a trivial semiconducting-metal transition above 4 GPa.The absence of a pressure-induced electronic topological transition in α-As 2 Te 3 is discussed.

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Structural, vibrational, and electrical study of compressed BiTeBr

Cited by 26 publications

References 61 publications

Pressure effects on crystal and electronic structure of bismuth tellurohalides

Pressure effects on crystal and electronic structure of bismuth tellurohalides

Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Structural, Vibrational, and Electronic Study of α-As₂Te₃ under Compression

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Structural, vibrational, and electrical study of compressed BiTeBr

Cited by 26 publications

References 61 publications

Pressure effects on crystal and electronic structure of bismuth tellurohalides

Pressure effects on crystal and electronic structure of bismuth tellurohalides

Optical, electronic, and elastic properties of some A5B6C7ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Structural, Vibrational, and Electronic Study of α-As2Te3 under Compression

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Optical, electronic, and elastic properties of some A⁵B⁶C⁷ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

Structural, Vibrational, and Electronic Study of α-As₂Te₃ under Compression