Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]

Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias

doi:10.1063/1.2204597

Cited by 6,977 publications

(6,442 citation statements)

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“…We can see a Dirac cone at the Fermi level close to the Y point. Since LDA usually underestimates the band gap, we adopt the more reliable hybrid functional HSE06 24 to find that the indirect band gap is 0.69 eV (see Supplementary Fig. S4 compressive strain is present (see Fig.…”

Section: Resultsmentioning

confidence: 99%

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

2015

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Two-dimensional (2D) topological insulators (TIs), also known as quantum spin Hall (QSH) insulators, are excellent candidates for coherent spin transport related applications because the edge states of 2D TIs are robust against nonmagnetic impurities since the only available backscattering channel is forbidden.Currently, most known 2D TIs are based on a hexagonal (specifically, honeycomb) lattice. Here, we propose that there exists the quantum spin Hall effect (QSHE) in a buckled square lattice. Through performing global structure optimization, we predict a new three-layer quasi-2D (Q2D) structure which has the lowest energy among all structures with the thickness less than 6.0 Å for the BiF system. It is identified to be a Q2D TI with a large band gap (0.69 eV). The electronic states of the Q2D BiF system near the Fermi level are mainly contributed by the middle Bi square lattice, which are sandwiched by two inert BiF 2 layers. This is beneficial since the interaction between a substrate and the Q2D material may not change the topological properties of the system, as we demonstrate in the case of the NaF substrate. Finally, we come up with a new tight-binding model for a two-orbital system with the buckled square lattice to explain the low-energy physics of the Q2D BiF material. Our study not only predicts a QSH insulator for realistic room temperature applications, but also provides a new lattice system for engineering topological states such as quantum anomalous Hall effect.

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Section: Resultsmentioning

confidence: 99%

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

2015

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“…Since methods based on semi-local GGA exchange are known to underestimate reaction barriers, due to self-interaction errors, we used the Heyd, Scuseria and Ernzerhof (HSE) screened Coulomb hybrid exchangecorrelation functional 65 to test the height of the barrier for the H at coronene system. HSE gives a chemisorption barrier of approximately 250 meV, only 20 meV higher than the PBE value, suggesting that self-interaction errors are not likely to be significant.…”

Section: Methodsmentioning

confidence: 99%

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

et al. 2014

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The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. Here we examine the widely studied model systems of hydrogen

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“…The Peierls distortion is extremely sensitive to the electronic exchange interaction and, in particular, is poorly described by regular density functional theory, 24 therefore we used the HSE06 hybrid functional that includes exact exchange. 25,26 All calculations were also repeated with the PBE generalized-gradient functional, 27,28 showing complete qualitative agreement (see SI). Circles and squares represent the BLA (left axis) and the band gap E g (right axis).…”

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confidence: 91%

Mechanically Induced Metal–Insulator Transition in Carbyne

2014

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First-principles calculations for carbyne under strain predict that the Peierls transition from symmetric cumulene to broken-symmetry polyyne structure is enhanced as the material is stretched. Interpretation within a simple and instructive analytical model suggests that this behavior is valid for arbitrary 1D metals. Further, numerical calculations of the anharmonic quantum vibrational structure of carbyne show that zero-point atomic vibrations alone eliminate the Peierls distortion in a mechanically free chain, preserving the cumulene symmetry. The emergence and increase of Peierls dimerization under tension then implies a qualitative transition between the two forms, which our computations place around 3% strain. Thus, zero-point vibrations and mechanical strain jointly produce a change in symmetry resulting in the transition from metallic to insulating state. In any practical realization, it is important that the effect is also chemically modulated by the choice of terminating groups. Our findings are promising for applications such as electromechanical switching and band gap tuning via strain, and besides carbyne itself, they directly extend to numerous other systems that show Peierls distortion.Carbyne-the linear allotrope of carbon-is perhaps one of the most unusual materials due to its ultimate one-atom thinness. Although carbyne is elusively hard to prepare and has been perceived as an exotic or even completely fictitious material, the development of methods to synthesize carbon chains proceeds at a steady rate, with input from both experiments and theory. 1-7 Among the most notable recent achievements, chains with length of up to 44 atoms 8 and such complex molecular machines as carbyne-based rotaxanes 9,10 have been synthesized. This progress is driven by carbyne's attractive physical properties such as unusual electrical transport 11,12 and intriguing mechanics, 13 or its large specific area. 14 Accordingly, a better theoretical understanding of this material is becoming more and more relevant. 13 It has long ago been established by the quantum chemistry community 15 that carbyne undergoes the Peierls transition [16][17][18][19] that converts it from the cumulene (=C=C=) n to the polyyne (-C≡C-) n form. Later it has been suggested that the zero-point vibrations (ZPV) may substantially affect the Peierls instability 20 and even completely eliminate the distortion in carbyne. 21 As the symmetric and broken-symmetry forms have very distinct electronic properties (metallic and insulating, respectively), this issue becomes crucial from both the fundamental physicochemical perspective and for applications in 1D conducting systems.A whole new dimension is added to the situation by the unusual effects of stretching on carbyne that we have recently found through first-principles calculations 13 (also observed experimentally after the present study had been completed. 22 ) Specifically, stretching increases the bond length alternation (BLA, defined as the difference between the long and short bonds) and the ba...

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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]

Abstract: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements

Cited by 6,977 publications

References 0 publications

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

Mechanically Induced Metal–Insulator Transition in Carbyne

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