Ab Initio Investigation of the Structural and Electronic Properties of HgTe/CdTe Superlattices

Laref, A.; Alsagri, M.; Laref, S.; Luo, Shijun

doi:10.1007/s11664-017-5475-z

Cited by 2 publications

(1 citation statement)

References 28 publications

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“…Zeng et al [22] have computed the energy band gaps of Hg 0.5 Cd 0.5 Te, HgTe and CdTe materials in the zincblende structure as 0.218 eV, 0 eV, and 0.623 eV, respectively, in their first principle study using the local density approximation (LDA) plus virtual crystal approximation (VCA). Laref et al [23] have investigated the structural and electronic properties of pure HgTe and CdTe compounds (in zincblende structure) and, their superlattices ((HgTe/CdTe) n , n=1, 2, 3 and 4) by utilizing DFT computations based on the full-potential linearized augmented plane wave method (FP-LAPW). Markov et al [24] have analyzed the electronic transport properties and band structure of the semi-metallic HgTe material in the zincblende structure by ab-initio calculations based on hybrid exchange-correlation function and also experimentally characterized some transport properties of HgTe material.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations on HgTe chalcogenide materials under high pressure

Duz¹,

Kart²,

Kart³

et al. 2021

Phys. Scr.

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First principle computations based on Density Functional Theory are made to investigate structural, mechanical, electronic properties and phase transition behaviors of HgTe chalcogenide material. It is obtained that the phase transition sequence of HgTe material is Zincblende → Cinnabar → Rocksalt → Cmcm → CsCl at 2.35 GPa, 5.95 GPa, 14.29 GPa, 52.37 GPa, respectively. The negative C 44 and C s values of the CsCl structure under ambient conditions indicate that this structure is mechanically unstable against the applied deformations. The small values of the elastic constants of HgTe in the cinnabar structure reveal that this structure is less resistant to deformations. The low value of tetragonal shear constant Cs of the parent phase reflects the elastic instability leading to a pressure-induced phase transition. According to our isotropic mechanical results obtained from the Voigt-Reuss-Hill (VRH) approach, the ductility behavior improves in the rocksalt and Cmcm structures which are high-pressure phases. The zincblende and cinnabar structures show semimetal and semiconductor properties in the electronic band calculations, respectively, while rocksalt, Cmcm and CsCl structures are found to be of metallic character.

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Section: Introductionmentioning

confidence: 99%

Theoretical investigations on HgTe chalcogenide materials under high pressure

Duz¹,

Kart²,

Kart³

et al. 2021

Phys. Scr.

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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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Ab Initio Investigation of the Structural and Electronic Properties of HgTe/CdTe Superlattices

Cited by 2 publications

References 28 publications

Theoretical investigations on HgTe chalcogenide materials under high pressure

Theoretical investigations on HgTe chalcogenide materials under high pressure

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

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