Pressure-induced superconductivity in the hydrogen-rich pseudobinary CaB-Hn compounds

Yang, Wen-Hua; Lu, Wen-Cai; Qin, Wei; Sun, Hui-Juan; Xue, Xu-Yan; Ho, K. M.; Wang, C. Z.

doi:10.1103/physrevb.104.174106

Title: Pressure-induced superconductivity in the hydrogen-rich pseudobinary CaB - H n compounds

Journal Article · Mon Nov 15 00:00:00 EST 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.104.174106· OSTI ID:1875279

Yang, Wen-Hua ^[1]; Lu, Wen-Cai ^[2]; Qin, Wei ^[1]; Sun, Hui-Juan ^[1]; Xue, Xu-Yan ^[1]; Ho, K. M. ^[3]; Wang, C. Z. ^[3]

Qingdao Univ., Shandong (China)
Qingdao Univ., Shandong (China); Jilin Univ. (China)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

Here, the crystal structures of CaB – Hn compounds with n = 1 – 12 in a pressure range of 50–300 GPa were studied using the genetic algorithm method and first-principles density-function theory calculations. Stable structures with stoichiometry of CaB H₆ and CaB H₇ were predicted in different pressure range. BH₄, BH₅, and BH₆ units were found to be the main motifs in these compounds. Moreover, metastable Imm2 CaB H₇ is dynamically stable above 180 GPa, with the formation of tetrahedral BH₄ unit surrounded by Ca atom and H₃ unit. Electron-phonon coupling (EPC) calculations reveal that the superconducting properties are closely related to the strong hydrogen-boron bonding of the BH₄ unit in Imm2, and T_c can reach ~200 K at 200 GPa. As the major units, BH₄, BH₅, and BH₆ units exist in the Imm2, P₂, and P2₁/m phases of CaB H₇ at 300 GPa, respectively; the corresponding EPC parameter λ decreases with the increase of hydrogen content in CaB H₇.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); Natural Science Foundation of Shandong Province; Higher Educational Science and Technology Program of Shandong Province of China

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1875279

Report Number(s):: IS-J 10,656; 21773132; 12004210; 21603114; ZR2020MB046; J17KA179; TRN: US2307184

Journal Information:: Physical Review. B, Vol. 104, Issue 17; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Pressure-induced superconductivity in the hydrogen-rich pseudobinary CaB - H n compounds

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