2000 character limit reached
Quantum Stabilization and Flat Hydrogen-based Bands of Nitrogen-doped Lutetium Hydride (2403.01350v2)
Published 3 Mar 2024 in cond-mat.supr-con and cond-mat.mtrl-sci
Abstract: We explore electronic and structural properties of Fm$\overline{3}$m Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibly originating from their remarkably narrow hydrogen-based bands at the Fermi level. Although LuH${2.875}$N${0.125}$ exhibits an instability persisting up to 17 GPa, it is anharmonically stable near ambient pressure when accounting for quantum nuclear effects. The presence of flat bands near $E_\text{F}$ is understood to arise from destructive\ quantum interference between N-p and surrounding H-s orbitals, with certain types of defects leaving the flat bands unaffected. The results suggest there is an optimal pressure near ambient where the superconducting $T_{\text{c}}$ is maximized in this structure by anharmonically-stabilized low-frequency and non-adiabatically coupled high-frequency hydrogen modes. Despite the metastability of this structure, its electronic properties and dynamical stability when calculated beyond a classical harmonic approach can explain the reported near-ambient superconductivity in Lu-H-N.
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