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- W4384825406 abstract "A recent experiment of polycrystalline ${mathrm{WB}}_{2}$ with hP3 (space-group 191, prototype ${mathrm{MgB}}_{2}$) and hP12 (space-group 194, prototype ${mathrm{WB}}_{2}$) structures was reported to realize 17-K superconductivity (SC) at 90 GPa, and the hP3 structure is believed to be responsible for this emergent SC. However, a microscopic understanding of what makes the hP3 structure so different from the hP12 structure and why the hP3 can feature such strong electron-phonon coupling (EPC) SC is still missing. Here, based on first-principles calculations, we found that in the hP3 structure, W $d$ orbitals contribute most to electronic occupation near the ${E}_{mathrm{F}}$, and ${d}_{{z}^{2}}$ orbitals of two neighboring W atoms have some hybridization to form weak $ensuremath{sigma}$ bonds. The further EPC analysis indicates that the dominant ${d}_{{z}^{2}}$ states are strongly coupled with the out-of-plane phonon modes by stretching the $mathrm{W}text{ensuremath{-}}mathrm{W}ensuremath{sigma}$ bond, thereby yielding a large superconducting gap and high ${T}_{mathrm{c}}$ of $ensuremath{sim}35$ K. By contrast, for the hP12 structure, two neighboring W atoms are isolated without charge hybridization to form the covalent bonds, and, accordingly, their phonon modes become very stiffened, which cannot effectively couple to W $d$ orbital states associated with a lower ${T}_{mathrm{c}}$ of $ensuremath{sim}4$ K. Therefore, our findings not only provide an explanation for the emergent strong EPC SC in the hP3 structure, but also have important implications for the design of high-${T}_{mathrm{c}}$ superconductors among transition metal borides." @default.
- W4384825406 created "2023-07-21" @default.
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- W4384825406 date "2023-07-19" @default.
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- W4384825406 title "Covalent bond inducing strong electron-phonon coupling superconductivity in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>MgB</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> -type transition metal diboride <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>WB</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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- W4384825406 doi "https://doi.org/10.1103/physrevmaterials.7.074804" @default.
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