Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening

Zheng, Feng; Sun, Yang; Wang, Renhai; Fang, Yimei; Zhang, Feng; Wu, Shunqing; Lin, Qiubao; Wang, Cai-Zhuang; Antropov, Vladimir; Ho, Kai-Ming

doi:10.1039/d3cp03844k

Cited by 2 publications

(3 citation statements)

References 43 publications

(47 reference statements)

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“…Before the final T c calculations, we apply the E filter to identify structures with strong EPC strength based on the fast frozen-phonon calculations of zone-center EPC strength . This method is particularly efficient in identifying phonon-mediated superconductors in the borides and hydrides, where the zone-center phonon modes contributed significantly to the EPC. ,,, By setting a threshold of 0.1 for the zone-center EPC strength (λ Γ > 0.1), we ultimately identified 23 materials for further superconductivity calculations. The zone-center EPC contributions are shown in Figures S1–S11.…”

Section: Resultsmentioning

confidence: 99%

“…Many attempts have been made to identify new superconducting phases derived from the MgB 2 compound, such as chemical doping or substitution, resulting in compounds like Mg 1– x Li x B 2 and Mg 1– x Zr x B 2 , and MgB 2 -like boride systems such as MoB 2 and WB 2 . Recently, we have shown that the Brillouin zone-centered EPC strength can be a simple descriptor to identify phonon-mediated superconducting materials in hydrides and borides. − This greatly reduced the computational cost in the high-throughput screening of boride superconductors. While we identified a few novel boride systems that exhibit an interesting high T c , their thermodynamic stabilities are not sufficiently high for synthesis, and the structural motifs are still very close to MgB 2 .…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High-Throughput Screening for Boride Superconductors

Chen,

Wu,

Zhang

et al. 2024

Inorg. Chem.

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“…In fact, this approach has been widely used to rapidly screen possible high- T c superconductors, such as Li 3 ZrB 8 , Ca 3 YB 8 , and MB 3 C (M = Li, Ca, Sr, Ti and V). 63–65 Fig. 2b illustrates the summation of zone-center EPC of all modes, , of these metastable Mg–La–B structures.…”

Section: Resultsmentioning

confidence: 99%