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- W4308733576 abstract "Ternary hydrides are ideal candidates for high-temperature superconductivity. However, their electronic properties correlate strongly with the charge transfer between their consistent elements. In this work we propose nine Na-B-H compounds, which combines charge modulation between Na and B/H atoms with pressure, with unusual structural motifs and interesting electronic properties. In the metallic $Pmma {mathrm{NaBH}}_{3}$, with both ionic and covalent frameworks, formed by H atoms bonded to Na/B atoms, a low-frequency phonon dominated superconductivity is predicted with a ${T}_{mathrm{c}}$ of 86.8 K, distinct from the high-frequency H-derived superconductivity associated with covalent H-based skeletons or H cages/sheets in superhydrides. Furthermore, in nonmetallic ${mathrm{NaBH}}_{n}$ ($n=1,phantom{rule{0.28em}{0ex}}2$, and 6) and $Rtext{ensuremath{-}}3m {mathrm{NaBH}}_{3}$, the B atom exhibits an ${sp}^{3}$-hybridized feature analogous to the C atom, resulting in the formation of several alkanelike B-H motifs, such as a graphanelike layer and an ethane-shaped molecule. Our work presents an important step toward the understanding of metal borohydrides." @default.
- W4308733576 created "2022-11-15" @default.
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- W4308733576 date "2022-11-09" @default.
- W4308733576 modified "2023-10-15" @default.
- W4308733576 title "Structural and electronic properties of Na-B-H compounds at high pressure" @default.
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- W4308733576 doi "https://doi.org/10.1103/physrevb.106.174104" @default.
- W4308733576 hasPublicationYear "2022" @default.
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