Diffusion models for conditional generation of hypothetical new families of superconductors.

Effective computational search holds great potential for aiding the discovery of high-temperature superconductors (HTSs), especially given the lack of systematic methods for their discovery. Recent progress has been made in this area with machine learning, especially with deep generative models, which have been able to outperform traditional manual searches at predicting new superconductors within existing superconductor families but have yet to be able to generate completely new families of superconductors. We address this limitation by implementing conditioning-a method to control the generation process-for our generative model and develop SuperDiff, a denoising diffusion probabilistic model with iterative latent variable refinement conditioning for HTS discovery-the first deep generative model for superconductor discovery with conditioning on reference compounds. With SuperDiff, by being able to control the generation process, we were able to computationally generate completely new families of hypothetical superconductors for the very first time. Given that SuperDiff also has relatively fast training and inference times, it has the potential to be a very powerful tool for accelerating the discovery of new superconductors and enhancing our understanding of them.

ScGAN: a generative adversarial network to predict hypothetical superconductors.

Despite having been discovered more than three decades ago, high temperature superconductors (HTSs) lack both an explanation for their mechanisms and a systematic way to search for them. To aid this search, this project proposes ScGAN, a generative adversarial network (GAN) to efficiently predict new superconductors. ScGAN was trained on compounds in Open Quantum Materials Database and then transfer learned onto the SuperCon database or a subset of it. Once trained, the GAN was used to predict superconducting candidates, and approximately 70% of them were determined to be superconducting by a classification model-a 23-fold increase in discovery rate compared to manual search methods. Furthermore, more than 99% of predictions were novel materials, demonstrating that ScGAN was able to potentially predict completely new superconductors, including several promising HTS candidates. This project presents a novel, efficient way to search for new superconductors, which may be used in technological applications or provide insight into the unsolved problem of high temperature superconductivity.

Fano q-reversal in topological insulator Bi2Se3.

We studied the magneto-optical response of a canonical topological insulator Bi2Se3 with the goal of addressing a controversial issue of electron-phonon coupling. Magnetic-field induced modifications of reflectance are very pronounced in the infrared part of the spectrum, indicating strong electron-phonon coupling. This coupling causes an asymmetric line-shape of the 60 cm(-1) phonon mode, and is analyzed within the Fano formalism. The analysis reveals that the Fano asymmetry parameter (q) changes sign when the cyclotron resonance is degenerate with the phonon mode. To the best of our knowledge this is the first example of magnetic field driven q-reversal.

Signatures of charge inhomogeneities in the infrared spectra of topological insulators Bi2Se3, Bi2Te3 and Sb2Te3.

We present the results of an infrared spectroscopy study of topological insulators Bi(2)Se(3), Bi(2)Te(3) and Sb(2)Te(3). Reflectance spectra of all three materials look similar, with a well defined plasma edge. However, there are some important differences. Most notably, as temperature decreases the plasma edge shifts to lower frequencies in Bi(2)Se(3), whereas in Bi(2)Te(3) and Sb(2)Te(3) it shifts to higher frequencies. In the loss function spectra we identify asymmetric broadening of the plasmon, and assign it to the presence of charge inhomogeneities. It remains to be seen if charge inhomogeneities are characteristic of all topological insulators, and whether they are of intrinsic or extrinsic nature.

Towards a two-dimensional superconducting state of La(2-x)Sr(x)CuO4 in a moderate external magnetic field.

We report a novel aspect of the competition and coexistence between magnetism and superconductivity in the high-T(c) cuprate La(2-x)Sr(x)CuO4 (La214). With a modest magnetic field applied H parallel c axis, we monitored the infrared signature of pair tunneling between the CuO2 planes and discovered the complete suppression of interlayer coupling in a series of underdoped La214 single crystals. We find that the in-plane superconducting properties remain intact, in spite of enhanced magnetism in the planes.

Charge order, metallic behavior, and superconductivity in La2-xBaxCuO4 with x=1/8.

The ab-plane optical properties of a cleaved single crystal of La2-xBaxCuO4 for x=1/8 (Tc approximately =2.4 K) have been measured over a wide frequency and temperature range. The low-frequency conductivity is Drude-like and shows a metallic response with decreasing temperature. However, below approximately =60 K, corresponding to the onset of charge-stripe order, there is a rapid loss of spectral weight below about 40 meV. The behavior is quite different from that typically associated with the pseudogap in the normal state of the cuprates. Instead, the gapping of the normal-state single-particle excitations looks surprisingly similar to that observed in superconducting La2-xSrxCuO4, including the presence of a residual Drude peak with reduced weight.

Heavy fermion fluid in high magnetic fields: an infrared study of CeRu4Sb12.

We report a comprehensive infrared magnetospectroscopy study of a CeRu4Sb12 compound revealing quasiparticles with a heavy effective mass m*, with a detailed analysis of optical constants in fields up to 17 T. We find that the applied magnetic field strongly affects the low-energy excitations in the system. In particular, the magnitude of m* approximately = 70 m(b) (m(b) is the quasiparticle band mass) at 10 K is suppressed by as much as 25% at 17 T. This effect is in quantitative agreement with the mean-field solution of the periodic Anderson model augmented with a Zeeman term.

A universal scaling relation in high-temperature superconductors.

Since the discovery of superconductivity at elevated temperatures in the copper oxide materials there has been a considerable effort to find universal trends and correlations amongst physical quantities, as a clue to the origin of the superconductivity. One of the earliest patterns that emerged was the linear scaling of the superfluid density (rho(s)) with the superconducting transition temperature (T(c)), which marks the onset of phase coherence. This is referred to as the Uemura relation, and it works reasonably well for the underdoped materials. It does not, however, describe optimally doped (where T(c) is a maximum) or overdoped materials. Similarly, an attempt to scale the superfluid density with the d.c. conductivity (sigma(dc)) was only partially successful. Here we report a simple scaling relation (rho(s) proportional, variant sigma(dc)T(c), with sigma(dc) measured at approximately T(c)) that holds for all tested high-T(c) materials. It holds regardless of doping level, nature of dopant (electrons versus holes), crystal structure and type of disorder, and direction (parallel or perpendicular to the copper-oxygen planes).

Josephson plasmon and inhomogeneous superconducting state in La2-xSrxCuO4.

We report on the interlayer far infrared response for a series of La2-xSrxCuO4 crystals with 0.08

Hybridization gap in heavy fermion compounds.

We report the results of optical studies of new heavy fermion compounds YbFe(4)Sb(12) and CeRu(4)Sb(12). We show that these compounds, as well as several other heavy fermion materials with a nonmagnetic ground state, obey a universal scaling relationship between the quasiparticle effective mass m(*) and the magnitude of the energy gap Delta in the excitation spectrum. This result is in accord with the picture of hybridization of localized f-electron and free carrier states.