First-principles study of HgTe/CdTe heterostructures under perturbations preserving time-reversal symmetry

Anversa, Jonas; Piquini, Paulo; Fazzio, A.; Schmidt, T. M.

doi:10.1103/physrevb.90.195311

Cited by 17 publications

(14 citation statements)

References 32 publications

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“…The Fermi surface calculated for the CdTe-HgTe-CdTe layered structure (Fig. 3, c) clearly demonstrates that the metallic state of this system is provided by electrons of the peripheral part of the Brillouin zone, which was missed in earlier calculations [6][7][8][9][10][11][12], where all attention was focused on the region near point Γ. Thus, the role of interface states in the creation of conduction channels in this structure is only marginal, if any.…”

Section: Resultsmentioning

confidence: 77%

“…Furthermore, the later first-principles calculations have led to controversial conclusions about the dependence of the electronic structure of HgTe films on the thickness. Anversa et al [12] found that the applied biaxial stress or electric field leads to the opening of the band gap in HgTe films (with inverse band ordering!) which decreases with the film thickness, so that the films approach a metallic state.…”

Section: Resultsmentioning

confidence: 99%

“…The discovery of the QSH state in CdTe-HgTe-CdTe quantum wells has been of an enormous importance for the emerging search for other QSH materials. However, calculations of the electronic structure performed so far [9][10][11][12][13] have not finally resolved certain discrepancies in the interpretation of the experiments, and applications of the theory (in particular, topology) to this system arise serious questions to be clarified. Küfner and Bechstedt [10] performed the DFT study of the edge states of HgTe quantum wells and qualitatively verified the previous result obtained by Bernevig et al [6] using a four-band • approach.…”

Section: Introductionmentioning

confidence: 99%

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Surface and Interface Bands of the CdTe–HgTe–CdTe Heterostructure: Evidence of Metallicity

Yakovkin

2021

Ukr. J. Phys.

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Performed full-relativistic DFT calculations have demonstrated that thin HgTe layers are metallic and, with increasing thickness, do not become insulators – either ordinary band insulators or topological insulators. The variations of the potential at the CdTe–HgTe interfaces are found to be negligible in comparison with those at the terminating surfaces of the CdTe–HgTe–CdTe films, so that the interfaces in fact do not form any potential well. It is shown that the interface-related bands of the CdTe–HgTe–CdTe films are situated well below EF, so that a dominant input into the density of states at EF and, therefore, to the conductivity is provided not by the interface states, but by the surface bands of the net layered system. It is reasonable therefore to consider an alternative interpretation of the reported thickness dependence of the conductivity of the system, such as the possible surface segregation of components or unavoidable contaminations, which seems much more realistic than the interpretation based on involving topological insulators and topologically protected surface states.

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Section: Resultsmentioning

confidence: 77%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Surface and Interface Bands of the CdTe–HgTe–CdTe Heterostructure: Evidence of Metallicity

Yakovkin

2021

Ukr. J. Phys.

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“…для CdTe нами не было найдено, поэтому сравнение мы будем проводить лишь с данными теоретических работ [8][9][10]13,14,16,17,[23][24][25]. Аналогично корректируя положение всех зон по значению НЗП, в точке Ŵ находим, что данные работ [8][9][10]13,14,16,24,25] 10"…”

Section: Cdteunclassified

“…В частности, в [5][6][7] по фотоэмиссионным спектрам этих кристаллов установлено, что в отличие от популярных кристаллов Si, Ge или группы III−V в области заполненных уровней между верхними p-состояниями и полуостовными s-состояниями расположены в относительно узкой области d-состояния катионов. Теоретические расчеты зон и оптических свойств ZnSe и CdTe проведены во многих работах [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27]. В некоторых из них [8][9][10] использование метода псевдопотенциала из-за " упрощенности" модели не позволило получить структуру d-зон.…”

Section: Introductionunclassified

Оптические переходы в кристаллах ZnSe и CdTe с участием d-зон катионов

Соболев¹,

Perevoshchikov²

2018

Физика И Техника Полупроводников

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Спектры диэлектрических проницаемостей ε 1 (E) и ε 2 (E) кристаллов ZnSe и CdTe рассчитаны в области 10−25 эВ, используя их экспериментальные спектры отражения и интегральные соотношения Крамерса−Кронига. Они разложены на тринадцать и двенадцать отдельных полос переходов для ZnSe и CdTe соответственно, применяя усовершенствованный беспараметрический метод объединенных диаграмм Арганда. При этом определены их основные параметры: энергии максимумов и полуширин, силы осцилляторов. Значения сил осцилляторов находятся в интервалах 0.1−1.4 (ZnSe) и 0.2−0.7 (CdTe). Полученные полосы ε 2 (E) обусловлены межзонными и экситонными переходами с участием остовных d-зон катионов обоих кристаллов.

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Anticipation of Large Intrinsic Spin Hall Conductivity in Mercury Chalcogenides: A First‐Principles Study

K. S,

Tarafder

2024

Advcd Theory and Sims

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The report carried out detailed first‐principle calculations of Mercury chalcogenides (HgX; X = Te, Se and S) using density functional theory, verifying the bulk band inversion property with different exchange‐correlation functionals. The Wannier function method is used to study the non‐trivial topology of HgX systems, spin Berry curvature, and intrinsic spin Hall conductivity. Quantized intrinsic spin Hall conductivity is observed in the HgX systems. Large intrinsic spin Hall conductivity is found in the systems due to a strong spin Berry curvature accumulation near the triply degenerate points in the Brillouin zone. Calculation shows that the intrinsic spin Hall conductivity for all three HgX systems has stable plateaus, with Mercury Telluride having a maximum width of up to 1.05 eV. The maximum intrinsic spin Hall conductivity of –931/e () is obtained in mercury sulfide, higher than the reported values for spin Hall conductivity and the plateau width in typical topological insulators such as , , and as well as in transition metal pnictides (TaX, X = As, P and N) and transition metal iridates.

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First-principles study of HgTe/CdTe heterostructures under perturbations preserving time-reversal symmetry

Cited by 17 publications

References 32 publications

Surface and Interface Bands of the CdTe–HgTe–CdTe Heterostructure: Evidence of Metallicity

Surface and Interface Bands of the CdTe–HgTe–CdTe Heterostructure: Evidence of Metallicity

Оптические переходы в кристаллах ZnSe и CdTe с участием d-зон катионов

Anticipation of Large Intrinsic Spin Hall Conductivity in Mercury Chalcogenides: A First‐Principles Study

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