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Parliński, K.; Li, Z. Q.; Kawazoe, Yoshiyuki

doi:10.1103/physrevlett.78.4063

Cited by 2,582 publications

(1,369 citation statements)

References 24 publications

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“…Our calculations show that the Q2D BiF structure [shown in Fig. 1(a) 22,23 (see Supplementary Fig. S1) indicate that Bi 4 F 4 is dynamically stable.…”

Section: Resultsmentioning

confidence: 72%

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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“…Our calculations show that the Q2D BiF structure [shown in Fig. 1(a) 22,23 (see Supplementary Fig. S1) indicate that Bi 4 F 4 is dynamically stable.…”

Section: Resultsmentioning

confidence: 72%

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

2015

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“…Such coefficients are determined by the shrinking factors L i , as well as by integers k i ranging from 0 to L i À 1, thus including G and points within the FBZ. Phonons at k points other than G can be obtained using the direct method, [45][46][47] which requires the construction of supercells (SC) of the original unit cell:…”

Section: Phonon Dispersionmentioning

confidence: 99%

Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations

Baima

Zelferino

Olivero

et al. 2016

Phys. Chem. Chem. Phys.

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“…In calculating the phonon dispersion curves and the phonon density of states, the Hellmann-Feynman theorem and the direct method [29] are employed. For the BZ integration, the 3×3×3 Monkhorst-Pack k -point mesh is used for the 2×2×2 ThN supercell which contains 64 atoms.…”

Section: E Phonon Dispersion Curvementioning

confidence: 99%

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Wang

et al. 2011

Journal of Nuclear Materials

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Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory. The calculated electronic structure indicates the important contributions of Th 6d and 5f states to the Fermi-level electron occupation. Through Bader analysis it is found that the effective valencies in ThN can be represented as Th +1.82 N −1.82 .Elastic constant calculations shows that ThN is mechanically stable and elastically anisotropic.Furthermore, the melting curve of ThN is presented up to 120 GPa. Based on the phonon dispersion data, our calculated specific heat capacities including both lattice and conduction-electron contributions agree well with experimental results in a wide range of temperature.

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First-Principles Determination of the Soft Mode in CubicZrO2

Cited by 2,582 publications

References 24 publications

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

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