Direct evidence for the inverted band structure of HgTe

Orlowski, N.; Augustin, J. E.; Golacki, Z.; Janowitz, C.; Manzke, R.

doi:10.1103/physrevb.61.r5058

Cited by 41 publications

(24 citation statements)

References 18 publications

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“…We consider the level ordering in Fig. 2(c) to be the correct one, and it agrees with the angular resolved photoemission measurements by Orlowski et al 3 For HgSe the LDA predicts what appears to be the correct level ordering in the upper valence-band regime, with a negative E 0 and a positive ∆ 0 as can be seen in Fig. 3(a).…”

Section: IIsupporting

confidence: 71%

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

et al. 2011

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The electronic structures of mercury chalcogenides in the zincblende structure have been calculated within the LDA, GW (G0W0, "one-shot") and Quasi-particle Self-consistent GW (QSGW) approximations, including spin-orbit (SO) coupling. The slight tendency to overestimation of band gaps by QSGW is avoided by using a hybrid scheme (20 % LDA and 80 % QSGW). The details of the GW bands near the top of the valence bands differ significantly from the predictions obtained by calculations within the LDA. The results obtained by G0W0 depend strongly on the starting wave functions and are thus quite different from those obtained from QSGW. Within QSGW, HgS is found to be a semiconductor, with a Γ6 s-like conduction-band minimum state above the valencetop Γ7 and Γ8 ("negative" SO splitting). HgSe and HgTe have "negative" gaps (inverted band structures), but for HgTe the Γ7 state is below Γ6 due to the large Te SO-splitting, in contrast to HgSe where Γ6 is below Γ7. There appears to be significant differences, in particular for HgSe and HgS, between the ordering of the band edge states as obtained from experiments and theory.

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Section: IIsupporting

confidence: 71%

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

et al. 2011

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“…7, the inclusion of the effects of compositional disorder allows the experimental energy gap E g to be reproduced with very good agreement over the entire composition range using an optimal value of the disorder parameter P = À0.07. The inverted band structure of HgTe 15,16,41 is apparent also in Hg 1Àx Cd x Te for x £ 0.17 (Fig. 7).…”

Section: Fbz K Ae P Approximationmentioning

confidence: 83%

Empirical Pseudopotential and Full-Brillouin-Zone k · p Electronic Structure of CdTe, HgTe, and Hg1−x Cd x Te

Penna

Marnetto

Bertazzi

et al. 2009

Journal of Elec Materi

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Two alternative approximations of the electronic structure of CdTe and HgTe are proposed, both suited to the needs of accuracy and numerical efficiency of full-band carrier transport simulation: a local empirical pseudopotential (EPM) parametrization including relativistic corrections, and an original fullBrillouin-zone (FBZ) k Á p model using two expansion points (C and W). The EPM and k Á p band structures closely match the available experimental and ab initio information, complemented with the results of new density functional theory (DFT)-local density approximation (LDA) calculations, for the conduction and valence bands relevant in transport phenomena. The EPM description of the binary compounds, featuring transferable Te pseudopotentials, is the basis for a computation of the electronic structure of the ternary alloy Hg 1Àx Cd x Te in the framework of disorder-corrected virtual crystal approximation. The composition dependence of energy gaps, effective masses, and high-frequency dielectric constants are discussed and compared with available experimental data, and the novel FBZ approach is applied to the case of x = 0.7.

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“…An exclusive group with these properties is known as semimetal or zero-gap semiconductors group (Delin and Kluner, 2002). Due to peculiar properties of mercury chalcogenides, many theoretical and experimental investigations have been undertaken which mainly include electronic-structure calculations (Rohlfing and Louie, 1998;Orlowski et al, 2000;Delin and Kluner, 2002;Delin, 2002;Fleszar and Hanke, 2005;Moon and Wei, 2006), photoemission spectroscopy (Gawlik et al, 1997), magneto-optical Fourier transform spectroscopy (von TruchseX et al, 2000), some optical properties (Markowski and Podgorny, 1992), etc.…”

Section: Introductionmentioning

confidence: 99%