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.

Phase diagram and superconductivity of calcium alanates under pressure.

In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based onab-initiocrystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates have been intensively studied at ambient pressure for their hydrogen-storage properties, but their high-pressure behavior is largely unknown. By performing a full scan of the ternary convex hull at several pressures between 0 and 300 GPa, we identify several new structural motifs, characterized by a high Al-H coordination, where Aldorbitals participate in the bonding. Among all new phases thus identified, we focus in particular on a phase with CaAlH7composition, which lies on the convex hull at 300 GPa, and remains dynamically stable down to 50 GPa, with a predicted superconductingTcof 82 K, which likely represents a new promising template to achieve increase chemical precompression in ternary hydrides. Our findings reveal important insights into the structure-property relationships of calcium alanates under high pressure, and highlight a possible strategy to achieve conventional superconductivity at low pressures.

Viewpoint: the road to room-temperature conventional superconductivity.

It is a honor to write a contribution on this memorial for Sandro Massidda. For both of us, at different stages in our lives, Sandro was first and foremost a friend. We both admired his humble, playful and profound approach to life and physics. In this contribution we describe the route which permitted to meet a long-standing challenge in solid state physics, i.e. room temperature superconductivity. In less than 20 years the critical temperature of conventional superconductors, which in the last century had been widely believed to be limited to 25 K, was raised from 40 K in MgB2 to 265 K in LaH10. This discovery was enabled by the development and application of computational methods for superconductors, a field in which Sandro Massidda played a major role.

Reentrant Phase Coherence in Superconducting Nanowire Composites.

The short coherence lengths characteristic of low-dimensional superconductors are associated with usefully high critical fields or temperatures. Unfortunately, such materials are often sensitive to disorder and suffer from phase fluctuations in the superconducting order parameter which diverge with temperature T, magnetic field H, or current I. We propose an approach to overcome synthesis and fluctuation problems: building superconductors from inhomogeneous composites of nanofilaments. Macroscopic crystals of quasi-one-dimensional Na2-δMo6Se6 featuring Na vacancy disorder (δ ≈ 0.2) are shown to behave as percolative networks of superconducting nanowires. Long-range order is established via transverse coupling between individual one-dimensional filaments, yet phase coherence remains unstable to fluctuations and localization in the zero (T,H,I) limit. However, a region of reentrant phase coherence develops upon raising (T,H,I). We attribute this phenomenon to an enhancement of the transverse coupling due to electron delocalization. Our observations of reentrant phase coherence coincide with a peak in the Josephson energy EJ at nonzero (T,H,I), which we estimate using a simple analytical model for a disordered anisotropic superconductor. Na2-δMo6Se6 is therefore a blueprint for a future generation of nanofilamentary superconductors with inbuilt resilience to phase fluctuations at elevated (T,H,I).

Gutzwiller theory of band magnetism in LaOFeAs.

We use the Gutzwiller variational theory to calculate the ground-state phase diagram and quasiparticle bands of LaOFeAs. The Fe3d-As4p Wannier-orbital basis obtained from density-functional theory defines the band part of our eight-band Hubbard model. The full atomic interaction between the electrons in the iron orbitals is parametrized by the Hubbard interaction U and an average Hund's-rule interaction J. We reproduce the experimentally observed small ordered magnetic moment over a large region of (U,J) parameter space. The magnetically ordered phase is a stripe spin-density wave of quasiparticles.

Three-dimensional MgB2-type superconductivity in hole-doped diamond.

We substantiate by numerical and analytical calculations that the recently discovered superconductivity below 4 K in 3% boron-doped diamond is caused by electron-phonon coupling of the same type as in MgB2, albeit in three dimensions. Holes at the top of the zone-centered, degenerate sigma-bonding valence-band couple strongly to the optical bond-stretching modes. The increase from two to three dimensions reduces the mode softening crucial for T(c) reaching 40 K in MgB2. Even if diamond had the same bare coupling constant as MgB2, which could be achieved with 10% doping, T(c) would be only 25 K. Superconductivity above 1 K in Si (Ge) requires hole doping beyond 5% (10%).