First-principles treatment of Mott insulators: linearized QSGW+DMFT approach

The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of quantum materials cannot be predicted by the properties of individual electrons. One of the examples of scientific importance is strongly correlated electron system. Neither localized nor itinerant behaviors of electrons in partially filled 3d, 4f, and 5f orbitals give rise to rich physics such as Mott insulators, high-temperature superconductors, and superior thermoelectricity, but hinder quantitative understanding of low-lying excitation spectrum. Here we present a new first-principles approach to strongly correlated solids. It is Q4 based on a combination of the quasiparticle self-consistent GW approximation and the dynamical mean-field theory. The sole input in this method is the projector to the set of correlated orbitals for which all local Feynman graphs are being evaluated. For that purpose, we choose very localized quasiatomic orbitals spanning large energy window, which contains most strongly hybridized bands, as well as upper and lower Hubbard bands. The self-consistency is carried out on the Matsubara axis. This method enables the first-principles study of Mott insulators in both their paramagnetic and antiferromagnetic phases. We illustrate the method on the archetypical charge transfer correlated insulators La2CuO4 and NiO, and obtain spectral properties and magnetic moments in good agreement with experiments

Spin-wave interference

Spin-wave interference is demonstrated in the micromagnetic modeling of a specially designed geometry made of variously shaped magnetic thin-film waveguides. When spin waves are diffracted through two separate openings, corresponding to the two pinholes in the second screen of Young's apparatus, they interfere constructively or destructively in a magnetic medium, thereby showing distinct interference patterns. Furthermore, the radiation, propagation, transmission, and dispersion behaviors of spin waves as well as the filtering of their lower frequencies are investigated in the present modeling study. These results directly confirm not only the wave characteristics of spin waves traveling at ultrafast speeds in variously shaped magnetic waveguides but also their interference effect, that is similar to that observed in well-known Young's double slit experiment with light.open312

Frozen spin ratio and the detection of Hund correlations

We propose a way to detect strongly Hund-correlated materials by unveiling key signatures of Hund correlations at the two-particle level. The defining feature is the {\it sign} of the response of the {\it frozen spin ratio} (the long-time local spin-spin correlation function divided by the instantaneous value) under variation of electron density. The underlying physical reason is that the sign is closely related to the strength of charge fluctuations between the dominant atomic multiplets and higher-spin ones in a neighboring charge subspace. It is the predominance of these fluctuations that promotes Hund metallicity. Furthermore, the temperature dependence of the frozen spin ratio can reveal a non-Fermi-liquid behavior. We analyze both degenerate and non-degenerate multiorbital Hubbard models and corroborate our argument by taking doped cuprates and Fe-pnictides as representative material examples, respectively, of Mott and Hund metals

Localization of Metal-Induced Gap States at the Metal-Insulator Interface:Origin of Flux Noise in SQUIDs and Superconducting Qubits

The origin of magnetic flux noise in Superconducting Quantum Interference Devices with a power spectrum scaling as $1/f$ ($f$ is frequency) has been a puzzle for over 20 years. This noise limits the decoherence time of superconducting qubits. A consensus has emerged that the noise arises from fluctuating spins of localized electrons with an areal density of $5\times10^{17}$m$^{-2}$. We show that, in the presence of potential disorder at the metal-insulator interface, some of the metal-induced gap states become localized and produce local moments. A modest level of disorder yields the observed areal density

Orbital Selective Mott Transition Effects and Non-Trivial Topology of Iron Chalcogenide

The iron-based superconductor FeSe$_{1-x}$Te$_{x}$ (FST) has recently gained significant attention as a host of two distinct physical phenomena: (\textit{i}) Majorana zero modes which can serve as potential topologically protected qubits, and (\textit{ii}) a realization of the orbital selective Mott transition (OSMT). In this Letter, we connect these two phenomena and provide new insights into the interplay between strong electronic correlations and non-trivial topology in FST. Using linearized quasiparticle self-consistent GW plus dynamical mean-field theory, we show that the topologically protected Dirac surface state has substantial Fe($d_{xy}$) character. The proximity to the OSMT plays a dual role, it facilitates the appearance of the topological surface state by bringing the Dirac cone close to the chemical potential, but destroys the Z$_{2}$ topological superconductivity when the system is too close to the orbital selective Mott phase (OSMP). We derive a reduced effective Hamiltonian that describes the topological band. Its parameters capture all the chemical trends found in the first principles calculation. Our findings provide a framework for further study of the interplay between strong electronic correlations and non-trivial topology in other iron-based superconductors.Comment: 5 pages, 4 figures, and supplemental materia

Total Reflection and Negative Refraction of Dipole-Exchange Spin Waves at Magnetic Interfaces: Micromagnetic Modeling Study

We demonstrated that dipole-exchange spin waves traveling in geometrically restricted magnetic thin films satisfy the same laws of reflection and refraction as light waves. Moreover, we found for the first time novel wave behaviors of dipole-exchange spin waves such as total reflection and negative refraction. The total reflection in laterally inhomogeneous thin films composed of two different magnetic materials is associated with the forbidden modes of refracted dipole-exchange spin waves. The negative refraction occurs at a 90 degree domain-wall magnetic interface that is introduced by a cubic magnetic anisotropy in the media, through the anisotropic dispersion of dipole-exchange spin waves.Comment: 13 pages, 5 figure