Search for ambient superconductivity in the Lu-N-H system.

Motivated by the recent report of room-temperature superconductivity at near-ambient pressure in N-doped lutetium hydride, we performed a comprehensive, detailed study of the phase diagram of the Lu-N-H system, looking for superconducting phases. We combined ab initio crystal structure prediction with ephemeral data-derived interatomic potentials to sample over 200,000 different structures. Out of the more than 150 structures predicted to be metastable within ~50 meV from the convex hull we identify 52 viable candidates for conventional superconductivity, for which we computed their superconducting properties from Density Functional Perturbation Theory. Although for some of these structures we do predict a finite superconducting Tc, none is even remotely compatible with room-temperature superconductivity as reported by Dasenbrock et al. Our work joins the broader community effort that has followed the report of near-ambient superconductivity, confirming beyond reasonable doubt that no conventional mechanism can explain the reported Tc in Lu-N-H.

Superconductivity in Te-Deficient ZrTe2.

We present structural, electrical, and thermoelectric potential measurements on high-quality single crystals of ZrTe1.8 grown from isothermal chemical vapor transport. These measurements show that the Te-deficient ZrTe1.8, which forms the same structure as the nonsuperconducting ZrTe2, is superconducting below 3.2 K. The temperature dependence of the upper critical field (H c2) deviates from the behavior expected in conventional single-band superconductors, being best described by an electron-phonon two-gap superconducting model with strong intraband coupling. For the ZrTe1.8 single crystals, the Seebeck potential measurements suggest that the charge carriers are predominantly negative, in agreement with the ab initio calculations. Through first-principles calculations within DFT, we show that the slight reduction of Te occupancy in ZrTe2 unexpectedly gives origin to density of states peaks at the Fermi level due to the formation of localized Zr-d bands, possibly promoting electronic instabilities at the Fermi level and an increase at the critical temperature according to the standard BCS theory. These findings highlight that the Te deficiency promotes the electronic conditions for the stability of the superconducting ground state, suggesting that defects can fine-tune the electronic structure to support superconductivity.