arXiv subjects

Andrew Millis

Publications and source records attributed to Andrew Millis.

26 records · Page 2Linked to original sources

arXiv2020

Electromagnetic coupling in tight-binding models for strongly correlated light and matter

We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given set of Wannier orbitals. However, different representations of the continuum theory lead to different low-energy formulations, because different representations may entangle light and matter, transforming orbitals into light-matter hybrid states before the projection. In particular, a multi-center Power-Zienau-Woolley transformation yields a dipolar Hamiltonian which incorporates the light-matter coupling via both Peierls phases and a polarization density. We compare this dipolar gauge Hamiltonian and the straightforward Coulomb gauge Hamiltonian for a one-dimensional solid, to describe sub-cycle light-driven electronic motion in the semiclassical limit, and a coupling of the solid to a quantized cavity mode which renormalizes the band-structure into electron-polariton bands. Both descriptions yield the same result when many bands are taken into account, but the dipolar Hamiltonian is more accurate when the model is restricted to few electronic bands, while the Coulomb Hamiltonian requires fewer electromagnetic modes.

cond-mat.str-el↗

arXiv2019

Direct comparison of many-body methods for realistic electronic Hamiltonians

A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged methods, resulting in experiment-free reference values. These reference values are used to assess the accuracy of modern emerging and scalable approaches to the many-electron problem. The most accurate methods obtain energies indistinguishable from experimental results, with the agreement mainly limited by the experimental uncertainties. Comparison between methods enables a unique perspective on calculations of many-body systems of electrons.

cond-mat.mtrl-sci↗

arXiv2019

Blockade of vortex flow by thermal fluctuations in atomically thin clean-limit superconductors

Resistance in superconductors arises from the motion of vortices driven by flowing supercurrents or external electromagnetic fields and may be strongly affected by thermal or quantum fluctuations. The common expectation borne out in previous experiments is that as the temperature is lowered, vortex motion is suppressed, leading to a decreased resistance. A new generation of materials provides access to the previously inaccessible regime of clean-limit superconductivity in atomically thin superconducting layers. We show experimentally that for few-layer 2H-NbSe$_2$ the resistance below the superconducting transition temperature may be non-monotonic, passing through a minimum and then increasing again as temperature is decreased further. The effects exists over a wide range of current and magnetic fields, but is most pronounced in monolayer devices at intermediate currents. Analytical and numerical calculations confirm that the findings can be understood in a two-fluid vortex model, in which a fraction of vortices flow in channels while the rest are pinned but thermally fluctuating in position. We show theoretically that the pinned, fluctuating vortices effectively control the mobility of the free vortices. The findings provide a new perspective on fundamental questions of vortex mobility and dissipation in superconductors.

cond-mat.mes-hall↗

arXiv2018

Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca$_2$RuO$_4$

This Letter uses density functional, dynamical mean field, and Landau-theory methods to elucidate the interplay of electronic and structural energetics in the Mott metal-insulator transition. A Landau-theory free energy is presented that incorporates the electronic energetics, the coupling of the electronic state to local distortions and the coupling of local distortions to long-wavelength strains. The theory is applied to Ca$_2$RuO$_4$. The change in lattice energy across the metal-insulator transition is comparable to the change in electronic energy. Important consequences are a strongly first order transition, a sensitive dependence of the phase boundary on pressure and that the geometrical constraints on in-plane lattice parameter associated with epitaxial growth on a substrate typically change the lattice energetics enough to eliminate the metal-insulator transition entirely.

cond-mat.str-el↗

arXiv2017

Weyl Rings and enhanced susceptibilities in Pyrochlore Iridates: $k\cdot p$ Analysis of Cluster Dynamical Mean-Field Theory Results

We match analytic results to numerical calculations to provide a detailed picture of the metal-insulator and topological transitions found in density functional plus cluster dynamical mean-field calculations of pyrochlore iridates. We discuss the transition from Weyl metal to Weyl semimetal regimes, and then analyse in detail the properties of the Weyl semimetal phase and its evolution into the topologically trivial insulator. The energy scales in the Weyl semimetal phase are found to be very small, as are the anisotropy parameters. The electronic structure can to a good approximation be described as `Weyl rings' and one of the two branches that contributes to the Weyl bands is essentially flat, leading to enhanced susceptibilities. The optical longitudinal and Hall conductivities are determined; the frequency dependence includes pronounced features that reveal the basic energy scales of the Weyl semimetal phase.

cond-mat.str-el↗

arXiv2015

Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)$_2$(NCS)$_2$

We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure methods. The temperature dependent magnetic susceptibility, electron addition and removal spectra, and total energies are calculated and compared to experiment. We demonstrate that the proper quantitative energy difference between the high-spin and low-spin state, as well as reasonably accurate values of the magnetic susceptibility can be obtained when using realistic interaction parameters. Comparisons to DFT and DFT+U calculations demonstrate that dynamical correlations are critical to the energetics of the low-spin state. Additionally, we elucidate the differences between DFT+U and spin density functional theory (SDFT) plus U methodologies, demonstrating that DFT+U can recover SDFT+U results for an appropriately chosen on-site exchange interaction.

cond-mat.mtrl-sci↗

arXiv2011

Transport through a quantum dot with two parallel Luttinger liquid leads

We study transport through a quantum dot side-coupled to two parallel Luttinger liquid leads in the presence of a Coulombic dot-lead interaction. This geometry enables an exact treatment of the inter-lead Coulomb interactions. We find that for dots symmetrically disposed between the two leads the correlation of charge fluctuations between the two leads can lead to an enhancement of the current at the Coulomb-blockade edge and even to a negative differential conductance. Moving the dot off center or separating the wires further converts the enhancement to a suppression.

cond-mat.mes-hall↗

arXiv2008

Hall effect on the triangular lattice

We investigate the high frequency Hall effect on a two-dimensional triangular lattice with nearest-neighbor hopping and a local Hubbard interaction. The complete temperature and doping dependencies of the high-frequency Hall coefficient $R_H$ are evaluated analytically and numerically for small, intermediate, and strong interactions using various approximation schemes. We find that $R_H$ follows the semiclassical $1/qn^*$ law near T=0, but exhibits a striking $T$-linear behavior with an interaction- and doping-dependent slope at high temperature. We compare our results with previous theories as well as Hall measurements performed in the cobaltates.

cond-mat.str-el↗