While hydrogen-rich materials have been demonstrated to exhibit high Tcsuperconductivity at high pressures, there is an ongoing search for ternary, quaternary, and more chemically complex hydrides that achieve such high critical temperatures at much lower pressures. First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm m RH structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. The first class [RH X Y] is based on a Pm m structure showing moderately high Tc, where the Tcestimate from electronic properties is compared with direct Eliashberg calculations and found to be surprisingly accurate. The second class of structures [(RH ) X YZ] improves on this with promisingly high density of states with dominant hydrogen character at the Fermi energy, typically enhancing Tc. The third class [(R H )(R H )X YZ] improves the strong hydrogen network connectivity by introducing anisotropy in the hydrogen network through a specific doping pattern. These design principles and associated model structures provide flexibility to optimize both Tcand the structural stability of complex hydrides.
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Ground-state phase diagram of the t-t ′ -J model
We report results of large-scale ground-state density matrix renormalization group (DMRG) calculations on t- -J cylinders with circumferences 6 and 8. We determine a rough phase diagram that appears to approximate the two-dimensional (2D) system. While for many properties, positive and negative values ( ) appear to correspond to electron- and hole-doped cuprate systems, respectively, the behavior of superconductivity itself shows an inconsistency between the model and the materials. The (hole-doped) region shows antiferromagnetism limited to very low doping, stripes more generally, and the familiar Fermi surface of the hole-doped cuprates. However, we find strongly suppresses superconductivity. The (electron-doped) region shows the expected circular Fermi pocket of holes around the point and a broad low-doped region of coexisting antiferromagnetism and d-wave pairing with a triplet p component at wavevector induced by the antiferromagnetism and d-wave pairing. The pairing for the electron low-doped system with is strong and unambiguous in the DMRG simulations. At larger doping another broad region with stripes in addition to weaker d-wave pairing and striped p-wave pairing appears. In a small doping region near for , we find an unconventional type of stripe involving unpaired holes located predominantly on chains spaced three lattice spacings apart. The undoped two-leg ladder regions in between mimic the short-ranged spin correlations seen in two-leg Heisenberg ladders.
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- Award ID(s):
- 2110041
- PAR ID:
- 10307360
- Publisher / Repository:
- Proceedings of the National Academy of Sciences
- Date Published:
- Journal Name:
- Proceedings of the National Academy of Sciences
- Volume:
- 118
- Issue:
- 44
- ISSN:
- 0027-8424
- Page Range / eLocation ID:
- Article No. e2109978118
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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