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High-Throughput Screening for Boride Superconductors
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DOI：10.1021/acs.inorgchem.4c00159.png)
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摘要
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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 similar to 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.
Keyword:
TOTAL-ENERGY CALCULATIONS
CRYSTAL-STRUCTURE
COMPLEX BORIDES
TRANSITION-TEMPERATURE
BAND-STRUCTURE
SPECTROSCOPY
BINARY
MGB2
期刊
IF:
4.7
论文数:
4.9W
被引数:
10.5W
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New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design无机晶体结构数据库 (ICSD) 的新发展: 支持材料研究和设计的可及性
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