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- W4384692471 abstract "The compound CuTe (vulcanite) undergoes a quasi-one-dimensional charge density wave (CDW) at $T<{T}_{mathrm{CDW}}=335$ K with a $5ifmmodetimeselsetexttimesfi{}1ifmmodetimeselsetexttimesfi{}2$ periodicity. The mechanism at its origin is debated. Several theoretical works claimed that semilocal functionals are unable to describe its occurrence and ascribed its formation only to strong electron-electron interaction. Moreover, the possible role of quantum anharmonicity has not been addressed. Here, by performing quantum-anharmonic calculations, we show that semilocal functionals correctly describe the occurrence of a CDW in CuTe if ultradense electron-momentum grids allowing for small electronic temperatures are used. The distortion is driven by the perfect nesting among one-dimensional Fermi surface sheets extending in the ${k}_{y}$ direction. Quantum anharmonic effects are important and tend to suppress both the distortion and ${T}_{mathrm{CDW}}$. The quantum anharmonic structural minimization of the CDW phase in the generalized gradient approximation leads, however, to distorted Te-Te bond lengths in the low temperature phase that are $21%$ of the experimental ones at $T=20$ K. This suggests that, even if the electron-electron interaction is not crucial for the mechanism of CDW formation, it is relevant to accurately describe the structural data for the low-$T$ phase. We assess the effect of electron-electron interaction on the CDW by using the $text{DFT}+U+V$ approximation with parameters calculated from first principles. We find that electron-electron interaction enhances the Te-Te distortion, ${T}_{mathrm{CDW}}$, and the total energy gain by the distortion." @default.
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- W4384692471 date "2023-07-18" @default.
- W4384692471 modified "2023-09-25" @default.
- W4384692471 title "Electron-phonon driven charge density wave in CuTe" @default.
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- W4384692471 doi "https://doi.org/10.1103/physrevb.108.024304" @default.
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