Continuous series of one-dimensional structures in compounds based onM2X3 (M =Sb, Bi; X =Se, Te)

Frangis, N.; Kuypers, Sarah; Manolikas, C.; Tendeloo, G. van; Landuyt, J. Van; Amelinckx, S.

doi:10.1016/0022-4596(90)90330-z

Cited by 66 publications

(54 citation statements)

References 14 publications

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“…In the past decades [8][9][10][11][12][13][14] several Sb-rich compounds (mainly in the δ phase) have been studied and characterized and it turns out that all known Sb-Te compounds with an Sb concentration above 40 at. % are composed of bilayers of Sb and Sb 2 Te 3 units and can be represented by the general formula (Sb 2 ) n (Sb 2 Te 3 ) m .…”

Section: Introductionmentioning

confidence: 99%

Stability of Sb-Te layered structures: First-principles study

Govaerts¹,

Sluiter²,

Partoens³

et al. 2012

Phys. Rev. B

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Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb 2 Te 3 units, with the general formula (Sb 2 ) n (Sb 2 Te 3 ) m (n,m = 1,2, . . .). Between 60 and 100 at. % no stable structures are found. We account explicitly for the weak van der Waals bonding between Sb bilayers and Sb 2 Te 3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions δ and γ and a two-phase region δ + γ . Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers.

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Section: Introductionmentioning

confidence: 99%

Stability of Sb-Te layered structures: First-principles study

Govaerts¹,

Sluiter²,

Partoens³

et al. 2012

Phys. Rev. B

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“…1, b). С ростом слойности пакетов (s) увеличивалась также слойность элементарной ячейки N = s i (здесь индекс i соответствует числу пакетов в ячейке), что приводило к образованию в ТС " длиннопериодных" сверхструктур с ξ 2 = c ≈ 20 нм [1][2][3][4][5].…”

Section: в настоящее время "unclassified

“…Попытки определить структурный код (СК) ТС были сделаны ранее [1,2,5]. Согласно [5], слойность некоторых из наблюдаемых структур ТС описывалась числами ряда [2].…”

Section: в настоящее время "unclassified

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Соотношения симметрии и структурный код слоистых кристаллов семейства [(Ge,Sn,Pb)(Te,Se)]-=SUB=-m-=/SUB=-[(Bi,Sb)-=SUB=-2-=/SUB=-(Te,Se)-=SUB=-3-=/SUB=-]-=SUB=-n-=/SUB=- (m,n=0,1,2...)

Korzhuev¹,

Михайлова²,

Kretova³

et al. 2017

Физика И Техника Полупроводников

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Проведен анализ кристаллических структур слоистых кристаллов --- тройных сплавов семейства [(Ge,Sn,Pb)Te(Se)]m[(Bi,Sb)2(Te,Se)3]n (m,n=0,1,2...) (пространственные группы симметрии R3m, P3m1 и P21/m). Определены соотношения соподчинения между различными группами симметрии тройных сплавов. Установлен структурный код кристаллов семейства, учитывающий их состав, кристаллическую структуру и термодинамическую устойчивость слоевых пакетов, образующих сверхструктуры. DOI: 10.21883/FTP.2017.07.44646.32

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“…The bonding between adjacent quintuple units is rather weak and of the van der Waals (vdW) type, whereas the bonding within the layers is of a covalent/ionic nature. All experimentally known A-rich phases (i.e., with more than 40% of A) can be classified according to the homologous series (A 2 ) n (A 2 Q 3 ) m with a stacking of A bilayers and A 2 Q 3 units [10][11][12][13][14][15][16]. The hexagonal unit cells of the three most-widely known structures of this homologous series are shown in Fig.…”

Section: Introductionmentioning

confidence: 99%

Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems:Ab initiostudy

et al. 2014

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In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A 1−x Q x (A = Sb, Bi; Q = Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A 2 Q 3 for 0 < x < 0.6. For x > 0.6, the binary alloy segregates into pure Q and A 2 Q 3 . The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T = 0 K but with an ordered structure of alternating Bi and Sb layers for x = 0.5 at T = 0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb 2 Te 3 , Bi 2 Te 3 , and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account.

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Continuous series of one-dimensional structures in compounds based onM2X3 (M =Sb, Bi; X =Se, Te)

Cited by 66 publications

References 14 publications

Stability of Sb-Te layered structures: First-principles study

Stability of Sb-Te layered structures: First-principles study

Соотношения симметрии и структурный код слоистых кристаллов семейства [(Ge,Sn,Pb)(Te,Se)]-=SUB=-m-=/SUB=-[(Bi,Sb)-=SUB=-2-=/SUB=-(Te,Se)-=SUB=-3-=/SUB=-]-=SUB=-n-=/SUB=- (m,n=0,1,2...)

Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems:Ab initiostudy

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