Статья

Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH

Chaohao HuSchool of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, People's Republic of China. [email protected]Artem R. OganovDepartment of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USAQiang ZhuDepartment of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USAGuang‐Rui QianDepartment of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USAGilles FrapperIC2MP UMR 7285, Université de Poitiers - CNRS, Poitiers 86022, FranceAndriy O. LyakhovDepartment of Geosciences, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USAHuaiying ZhouSchool of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, People’s Republic of China

2013en

ABI

Аннотация

Diborane (B(2)H(6)), a high energy density material, was believed to be stable in a wide P, T interval. A systematic investigation of the B-H system using the ab initio variable-composition evolutionary simulations shows that boron monohydride (BH) is thermodynamically stable and can coexist with solid B, H(2), and B(2)H(6) in a wide pressure range above 50 GPa. B(2)H(6) becomes unstable and decomposes into the Ibam phase of BH and H(2) (C2/c) at 153 GPa. The semiconducting layered Ibam structure of BH at 168 GPa transforms into a metallic phase with space group P6/mmm and a 3D topology with strong B-B and B-H covalent bonds. The Ibam-P6/mmm transformation pathway suggests the possibility of obtaining the metastable Pbcm phase on cold decompression of the P6/mmm phase. The electron-phonon coupling calculations indicate that P6/mmm-BH is a phonon-mediated superconductor with a critical temperature of superconductivity (T(c)) of 14.1-21.4 K at 175 GPa.

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Идентификаторы

DOI: 10.1103/physrevlett.110.165504

Цитирования и источники

Цитирований: 3Использованных источников: 0

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