High-Throughput Screening for Boride Superconductors

Chen, Shiya; Wu, Zepeng; Zhang, Zhen; Wu, Shunqing; Ho, Kai-Ming; Antropov, Vladimir; Sun, Yang

doi:10.1021/acs.inorgchem.4c00159

Title: High-Throughput Screening for Boride Superconductors

Journal Article · 28 April 2024 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.4c00159 · OSTI ID:2367344

Chen, Shiya ^[1]; Wu, Zepeng ^[1];

^[2];

^[1]; Ho, Kai-Ming ^[2]; Antropov, Vladimir ^[3];

^[1]

Xiamen University, Xiamen (China)
Iowa State University, Ames, IA (United States)
Ames Laboratory (AMES), Ames, IA (United States)

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. Here 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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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: Central Universities; National Science Foundation (NSF); Natural Science Foundation of Xiamen; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 2367344

Report Number(s):: IS-J-11,332

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 19 Vol. 63; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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