Quantum matter in high magnetic fields

Abstract:

These data are part of the publication entitled "Strain-tuning of nematicity and superconductivity in single crystals of FeSe" to appear in Physical Review B (also on archive arXiv:2102.11984, https://arxiv.org/abs/2102.11984). The data collected are resistivity data measured as a function of temperature of FeSe under applied uniaxial strain. Measurements were also collected at fixed temperature by varying the applied strain. Studies were also perfomed in magnetic fields. Each data file is related to the different figures reported in the manuscript.

Abstract:

The origin of intrinsic quantum criticality in the heavy-fermion superconductor $\beta$-YbAlB$_4$ has been attributed to strong Yb valence fluctuations and its peculiar crystal structure. Here, we assess these contributions individually by studying the isostructural but fixed-valence compound $\beta$-LuAlB$_4$. Quantum oscillation measurements and DFT calculations reveal a Fermi surface markedly different from that of $\beta$-YbAlB$_4$, consistent with a `large' Fermi surface there. We also find an unexpected in-plane anisotropy of the electronic structure, in contrast to the isotropic Kondo hybridization in $\beta$-YbAlB$_4$.

Abstract:

FeSe is a unique superconductor that can be manipulated to enhance its superconductivity using different routes while its monolayer form grown on different substrates reaches a record high temperature for a two-dimensional system. In order to understand the role played by the substrate and the reduced dimensionality on superconductivity, we examine the superconducting properties of exfoliated FeSe thin flakes by reducing the thickness from bulk down towards 9 nm. Magnetotransport measurements performed in magnetic fields up to 16T and temperatures down to 2K help to build up complete superconducting phase diagrams of different thickness flakes. While the thick flakes resemble the bulk behaviour, by reducing the thickness the superconductivity of FeSe flakes is suppressed. In the thin limit we detect signatures of a crossover towards two-dimensional behaviour from the observation of the vortex-antivortex unbinding transition and strongly enhanced anisotropy. Our study provides detailed insights into the evolution of the superconducting properties from three-dimensional bulk behaviour towards the two-dimensional limit of FeSe in the absence of a dopant substrate.

Abstract:

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.