Structural and electronic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>-tin nanocrystals from first principles

Küfner, Sebastian; Furthmüller, J.; Matthes, Lars; Fitzner, Martin; Bechstedt, F.

doi:10.1103/physrevb.87.235307

Cited by 35 publications

(42 citation statements)

References 75 publications

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“…Besides the use of the Kohn-Sham eigenvalues of the DFT-LDA [29], band structure calculations are also performed using the hybrid XC functional HSE06 [20,21]. The results of both methods for the band structure of bulk diamond α-Sn are described in detail elsewhere [23]. Within the HSE + SOC approach the energetic ordering of the p 3/2 -derived + 8 , s 1/2 -derived − 7 , and p 1/2 -derived + 7 bands [30], using the double-group notation, [11,31] and the level distances −E g = + 8 − − 7 = 0.52 eV and SO = + 8 − + 7 = 0.68 eV are in agreement with recent quasiparticle calculations [32].…”

Section: A First-principles Methodsmentioning

confidence: 99%

“…Here, we apply the slightly different notation − 7 instead of 6c (as used for HgTe, see Ref. [23]), since we are not interested in a unified discussion of diamond-structure and zinc-blende-structure zero gap semiconductors. In DFT-LDA the band ordering − 7 < + 7 < + 8 with level distances + 8 − − 7 = 1.05 eV and + 8 − + 7 = 0.69 eV occurs.…”

Section: A First-principles Methodsmentioning

confidence: 99%

“…However, in the case of surface calculations they are difficult to interpret and to be described for the surface atomic layers. These are the reasons why we make minor improvements of the parametrization within a nearest-neighbor approach and an sp 3 s * basis set with a total number of 10 orbitals per atom including spin [23]. Threecenter integrals are neglected but, in addition interatomic SOC terms, which give rise to wave-vector-induced Rashba and Dresselhaus band splittings [41,42], are taken into account.…”

Section: B Tight-binding Approachmentioning

confidence: 99%

“…In this way the well-known problem of a significant underestimation of fundamental gaps by local or semilocal XC functionals is removed [22]. For bulk α-Sn the correct energetic ordering of the Bloch bands at the and L point is achieved [23]. However, the nonlocal exchange treatment significantly increases the computational cost.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, for film thicknesses larger than 32 nm, we apply an empirical sp 3 s * tight-binding (TB) model whose parameters are adjusted to reproduce the HSE06 bulk band structure. Thereby, in contrast to previous TB calculations [23] not only intra-atomic SOC is studied. Rather, also matrix elements of the SOC operator between nearest-neighbor atoms [24] are taken into account for a suitable description of the SOC effects on the TSSs.…”

Section: Introductionmentioning

confidence: 99%

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Topologicalα-Sn surface states versus film thickness and strain

2014

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The theoretical prediction that gray tin represents a strong topological insulator under strain [L. Fu and C.L. Kane, Phys. Rev. B 76, 045302 (2007)] is proven for biaxially strained α-Sn layers with varying thickness by means of a generalized density functional theory with a nonlocal exchange-correlation potential that widely simulates quasiparticle bands and a tight-binding method including intra-and interatomic spin-orbit interaction. Hydrogen-passivated surfaces are modeled by symmetric slabs. In contrast to the conventional picture of a topological insulator, we find topological gapless surface states below the strain-induced bulk gap, in agreement with photoemission studies. The topological surfaces states do not emerge out of the lower + 8 states but are strongly influenced by the inverted bulk − 7 band, i.e., lie within the negative bulk sp gap. We show that the position of the Dirac point and the dispersion of the surrounding bands depend on the thickness of the α-Sn layer but are less influenced by strain. The resulting Fermi velocities agree well with available photoemission data.

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Section: A First-principles Methodsmentioning

confidence: 99%

Section: A First-principles Methodsmentioning

confidence: 99%

Section: B Tight-binding Approachmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Topologicalα-Sn surface states versus film thickness and strain

2014

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Elemental Topological Dirac Semimetal α‐Sn with High Quantum Mobility

et al. 2021

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Abstractα‐Sn provides an ideal avenue to investigate novel topological properties owing to its rich diagram of topological phases and simple elemental material structure. Thus far, however, the realization of high‐quality α‐Sn remains a challenge, which limits the understanding of its quantum transport properties and device applications. Here, epitaxial growth of α‐Sn on InSb (001) with the highest quality thus far is presented. The studied samples exhibit unprecedentedly high quantum mobilities of both the surface state (30 000 cm2 V−1 s−1), which is ten times higher than the previously reported values, and the bulk heavy‐hole state (1800 cm2 V−1 s−1), which is never obtained experimentally. These excellent features allow quantitative characterization of the nontrivial interfacial and bulk band structure of α‐Sn via a thorough investigation of Shubnikov–de Haas oscillations combined with first‐principles calculations. The results firmly identify that α‐Sn grown on InSb (001) is a topological Dirac semimetal (TDS). Furthermore, a crossover from the TDS to a 2D topological insulator and a subsequent phase transition to a trivial insulator when varying the thickness of α‐Sn are demonstrated. This work indicates that α‐Sn is an excellent model system to study novel topological phases and a prominent material candidate for topological devices.

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DFT Study on the Structures and Stability of Be_nSn_n (n=1 – 5) and Be_2nSn_n (n=1 – 4) Clusters.

2018

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The equilibrium geometries and stabilities of bimetallic BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) clusters were investigated through DFT calculations. Cluster geometries were optimized using DFT Monte Carlo simulated annealing and the energies ordered via single‐point Quadratic Configuration Interaction (QCISD(T)) calculations evaluated at the optimized B3LYP geometries. Tridimensional highly symmetric structures were generally found as the most stable ones. They have much more in common with the beryllium silicides and germanides than with the carbides. In the larger clusters, a trend to form beryllium sub‐structures capped by tin atoms was observed. The bonding between Be and Sn is largely covalent in character, which suggests that there exist the possibility of obtaining larger structures with novel properties and potential for the development of new materials.

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Structural and electronic properties ofα-tin nanocrystals from first principles

Cited by 35 publications

References 75 publications

Topologicalα-Sn surface states versus film thickness and strain

Topologicalα-Sn surface states versus film thickness and strain

Elemental Topological Dirac Semimetal α‐Sn with High Quantum Mobility

DFT Study on the Structures and Stability of Be_nSn_n (n=1 – 5) and Be_2nSn_n (n=1 – 4) Clusters.

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Structural and electronic properties ofα-tin nanocrystals from first principles

Cited by 35 publications

References 75 publications

Topologicalα-Sn surface states versus film thickness and strain

Topologicalα-Sn surface states versus film thickness and strain

Elemental Topological Dirac Semimetal α‐Sn with High Quantum Mobility

DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.

Contact Info

Product

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DFT Study on the Structures and Stability of Be_nSn_n (n=1 – 5) and Be_2nSn_n (n=1 – 4) Clusters.