Accurate electronic properties for (Hg,Cd)Te systems using hybrid density functional theory

Nicklas, Jeremy; Wilkins, John W.

doi:10.1103/physrevb.84.121308

Cited by 77 publications

(30 citation statements)

References 31 publications

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“…2,[11][12][13] The experimental data on the energy difference between the different 2D subbands at zero quasimomentum are in satisfactory agreement with the theory. The electron energy spectrum, electron effective mass, and their dependence on the quantum well width are in agreement with the calculation results also.…”

Section: Introductionsupporting

confidence: 77%

Two-dimensional semimetal in a wide HgTe quantum well: Magnetotransport and energy spectrum

et al. 2013

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The results of an experimental study of the magnetoresistivity and the Hall and Shubnikov-de Haas effects for a heterostructure with a HgTe quantum well of 20.2 nm width are reported. The measurements were performed on gated samples over a wide range of electron and hole densities including the vicinity of a charge neutrality point. Analyzing the data, we conclude that the electron and hole energy spectra are in qualitative agreement with those calculated within the framework of kP model. The electron and hole subbands are overlapped due to the nonmonotonic dispersion of the hole subband resulting in a semimetallic state. The main result of the paper, however, is the drastic quantitative difference in the experimental and calculated spectra of the hole subband. So, the hole effective mass found from the analysis of the Shubnikov-de Haas oscillations is positive and equal to approximately 0.2m 0 and practically independent of the quasimomentum (k) starting from k 2 0.7 × 10 12 cm −2 , while the theory predicts negative (electronlike) effective mass up to k 2 6 × 10 12 cm −2 . The experimental effective mass near k = 0, where the hole energy spectrum is electronlike, is close to −0.005m 0 , whereas the theoretical value is about −0.1m 0 .

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Section: Introductionsupporting

confidence: 77%

Two-dimensional semimetal in a wide HgTe quantum well: Magnetotransport and energy spectrum

et al. 2013

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“…The above value is sometimes used in calculations even now [16]. However, according to modern data, the valence band discontinuity between HgTe and CdTe exceeds 0.5 eV [17,18]. Thus, according to [17], it is equal to Λ 0 = 570 meV for T = 0 and depends on the temperature as…”

Section: Parameters Of CD X Hg 1 -X Tementioning

confidence: 98%

Optical transitions in Cd x Hg1 − x Te-based quantum wells and their analysis with account for the actual band structure of the material

et al. 2012

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“…These alloys have some distinct advantages when compared with other materials for infrared devices, such as: 1) the smaller ionic radii of the substituent (Mn) compared with Hg leads to a less stressed materials; 2) variation in bandgaps twice as faster with concentration x compared with HgCdTe; 3) exhibition of semimagnetic properties at low temperatures, important magneto‐optics, and quantum transport, among others . Moreover, due to the interesting electronic properties of HgTe, such as the inverted character of the conduction band (CB) bottom with the valence band (VB) top, these alloys can also behave as observed for both the HgTe/CdTe and HgTe/HgCdTe quantum wells . Thus, the complete knowledge of the band structure of HgMnTe is then necessary.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Stability and Electronic Properties of HgMnTe Alloys

Carvalho

Silveira

Alves

2019

Physica Status Solidi (b)

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Herein, preliminary theoretical results for the structural and electronic properties of Hg1−xMnxTe alloys in the zincblende structure using density functional theory calculations are presented. The results suggest that there is a strong dependence of the electronic structure of the alloys on the exchange correlation functional used. When using the generalized gradient approximation, the evaluated data show that this material behaves as a semimetal in almost all Mn concentration range, in disagreement with the experimental data. However, with the hybrid Heyd–Scuseria–Ernzerhof functional calculations, results show that the band gap of these alloys opens for the diluted Mn concentration range 0.05 < x < 0.2, consistent with the experimental observations. Moreover, when considering the magnetic ordering of the Mn spins in the alloy, the results show that, in this material, the lower total spin configurations is energetically more favorable.

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Accurate electronic properties for (Hg,Cd)Te systems using hybrid density functional theory

Cited by 77 publications

References 31 publications

Two-dimensional semimetal in a wide HgTe quantum well: Magnetotransport and energy spectrum

Two-dimensional semimetal in a wide HgTe quantum well: Magnetotransport and energy spectrum

Optical transitions in Cd x Hg1 − x Te-based quantum wells and their analysis with account for the actual band structure of the material

Theoretical Study of the Stability and Electronic Properties of HgMnTe Alloys

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