Electronic structure, phonon spectra and electron–phonon interaction in ScB2

Sichkar, S. M.; Antonov, V. N.

doi:10.1063/1.4816117

Cited by 17 publications

(7 citation statements)

References 52 publications

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“…ScB 2 shows features in the PD that suggest superconductivity occurs at low temperature (Figure 6b) and experiment shows that the T c for ScB 2 is 1.5 K (as reported by Sichkar and Antonov [56]). However, as shown in Figure 6a, the inverted parabolas around Γ in the EBS are degenerate but ~1 eV below the Fermi level.…”

Section: Diboride Fine Tuningsupporting

confidence: 76%

Phonon Dispersions as Indicators of Dynamic Symmetry Reduction in Superconductors

Alarco¹

2018

Phonons in Low Dimensional Structures

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Strong correlations between phonon energies and superconducting transition temperatures can be extracted from phonon dispersion calculations using density functional theory for a range of superconducting materials. These correlations are robust and consistent with experimental data for key external conditions including isotope effects, elemental substitutions and pressure variations. Changes in the electronic band structure also correlate with transitions to/from superconductivity but, in general, are less sensitive and less obvious than phonon behaviour. A computational approach that considers both phonons and electrons and the presence or absence of a phonon anomaly works well for conventional superconducting materials with hexagonal, cubic or tetragonal symmetries.Superconductivity in these compounds often involves symmetry reduction in an original non-superconducting parent compound induced, for instance, by substitution or by a dynamic reduction in symmetry shown in electron density distributions and Raman spectra. Such symmetry reduction is effectively modelled with super-lattice constructs which link Raman spectra with key superconducting parameters.

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Section: Diboride Fine Tuningsupporting

confidence: 76%

Phonon Dispersions as Indicators of Dynamic Symmetry Reduction in Superconductors

Alarco¹

2018

Phonons in Low Dimensional Structures

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“…A notable advantage of these materials is the large linear energy range (> 2 eV), which should facilitate the further experimental study. Furthermore, it has been demonstrated that this family of materials can exhibit a wide range of fascinating properties, such as superconductivity (MgB 2 , TaB 2 , and ZrB 2 ) [38][39][40][41] , super-hardness (OsB 2 , IrB 2 , and ReB 2 ) [42][43][44] , and also excellent thermoelectricity (MgB 2 , and AlB 2 ) 45,46 . Thus our work reveals a promising platform for studying the interplay between these exotic properties and the topological band-crossings.…”

Section: Introductionmentioning

confidence: 99%

Coexistence of four-band nodal rings and triply degenerate nodal points in centrosymmetric metal diborides

et al. 2017

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Topological metals with protected band-crossing points have been attracting great interest. Here we report novel topological band features in a family of metal diboride materials. Using firstprinciples calculations, we show that these materials are metallic, and close to Fermi level, there appears coexistence of one pair of nodal rings and one pair of triply-degenerate nodal points (TNPs). The nodal ring here is distinct from the previously studied ones in that its formation requires four entangled bands, not just two as in previous cases, hence it is termed as a four-band nodal ring (FNR). Remarkably, we show that FNR features Dirac-cone-like surface states, in contrast to the usual drumhead surface states for two-band nodal rings. Due to the presence of inversion symmetry, the TNP here is also different from those discussed previously in inversion-asymmetric systems. Especially, when spin-orbit coupling is included, the TNP here transforms into a novel Dirac point that is close to the borderline between the type-I and type-II Dirac point categories. We discuss their respective symmetry protections, and construct effective models for their characterization. The large linear energy range (> 2 eV) in these materials should facilitate the experimental detection of the signatures of these nontrivial band crossings.

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“…Kayhan reported a low T c of ∼2 K in WB and MoB compounds. The B6 structure is from the MgB 2 family, frequently studied. ,− …”

Section: Resultsmentioning

confidence: 99%

High-Throughput Screening for Boride Superconductors

Chen,

Wu,

Zhang

et al. 2024

Inorg. Chem.

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A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen-phonon method as the descriptor to evaluate the superconducting properties quickly. Twenty-three stable candidates were identified during the screening. The superconductivity was obtained earlier experimentally or computationally for almost all found binary compounds. Previous studies on ternary borides are very limited. Our extensive search among ternary systems confirmed superconductivity in known systems and found several new compounds. Among these discovered superconducting ternary borides, TaMo2B2 shows the highest superconducting temperature of ∼12 K. Most predicted compounds were synthesized previously; therefore, our predictions can be examined experimentally. Our work also demonstrates that the boride systems can have diverse structural motifs that lead to superconductivity.

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Electronic structure, phonon spectra and electron–phonon interaction in ScB2

Cited by 17 publications

References 52 publications

Phonon Dispersions as Indicators of Dynamic Symmetry Reduction in Superconductors

Phonon Dispersions as Indicators of Dynamic Symmetry Reduction in Superconductors

Coexistence of four-band nodal rings and triply degenerate nodal points in centrosymmetric metal diborides

High-Throughput Screening for Boride Superconductors

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