Network model and four-terminal transport in minimally twisted bilayer graphene

in Physical Review. B (2021), 104

Kerr effect in tilted nodal loop semimetals

in Physical Review. B (2021), 104(12), 125411

We investigate the optical activity of tilted nodal loop semimetals. We calculate the full conductivity matrix for a band structure containing a nodal loop with possible tilt in the x−y plane, which ... [more ▼]

We investigate the optical activity of tilted nodal loop semimetals. We calculate the full conductivity matrix for a band structure containing a nodal loop with possible tilt in the x−y plane, which allows us to study the Kerr rotation and ellipticity both for a thin film and a bulk material. We find signatures in the Kerr signal that give direct information about the tilt velocity and direction, the radius of the nodal loop and the internal chemical potential of the system. These findings should serve as guide to understanding optical measurements of nodal loop semimetals and as an additional tool to characterize them. [less ▲]

Electron hydrodynamics of anomalous Hall materials

in Physical Review. B (2021), 103(12), 125106

We study two-dimensional electron systems in the hydrodynamic regime. We show that a geometrical Berry curvature modifies the effective Navier-Stokes equation for viscous electron flow in topological ... [more ▼]

We study two-dimensional electron systems in the hydrodynamic regime. We show that a geometrical Berry curvature modifies the effective Navier-Stokes equation for viscous electron flow in topological materials. For small electric fields, the Hall current becomes negligible compared to the viscous longitudinal current. In this regime, we highlight an unconventional Poiseuille flow with an asymmetric profile and a deviation of the maximum of the current from the center of the system. In a two-dimensional infinite geometry, the Berry curvature leads to current whirlpools and an asymmetry of potential profile. This phenomenon can be probed by measuring the asymmetric non-local resistance profile. [less ▲]

Electronic structure of TiSe2 from a quasi-self-consistent G0W0 approach

in Physical Review. B (2021), 103

n a previous work, it was shown that the inclusion of exact exchange is essential for a first-principles description of both the electronic and the vibrational properties of TiSe2, M. Hellgren et al ... [more ▼]

n a previous work, it was shown that the inclusion of exact exchange is essential for a first-principles description of both the electronic and the vibrational properties of TiSe2, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401 (2017)]. The GW approximation provides a parameter-free description of screened exchange but is usually employed perturbatively (G0W0), making results more or less dependent on the starting point. In this work, we develop a quasi-self-consistent extension of G0W0 based on the random phase approximation (RPA) and the optimized effective potential of hybrid density functional theory. This approach generates an optimal G0W0 starting point and a hybrid exchange parameter consistent with the RPA. While self-consistency plays a minor role for systems such as Ar, BN, and ScN, it is shown to be crucial for TiS2 and TiSe2. We find the high-temperature phase of TiSe2 to be a semimetal with a band structure in good agreement with experiment. Furthermore, the optimized hybrid functional agrees well with our previous estimate and therefore accurately reproduces the low-temperature charge-density-wave phase. [less ▲]

First-principles description of the exciton-phonon interaction: A cumulant approach

in Physical Review. B (2020), 102

Electron-phonon coupling leads to intriguing effects in the spectra of materials. Current approximations to calculate spectra most often describe this coupling insufficiently. Starting from basic ... [more ▼]

Electron-phonon coupling leads to intriguing effects in the spectra of materials. Current approximations to calculate spectra most often describe this coupling insufficiently. Starting from basic equations of many-body perturbation theory, we derived a cumulant formulation for neutral excitation spectra that contains excitonic effects and the coupling between excitons and phonons. The cumulant approach allows us to include dynamical effects arising from the electron-phonon coupling in a simple and intuitive way. It can be implemented as a postprocessing of state-of-the-art GW-plus-Bethe-Salpeter calculation of excitonic states and a density functional perturbation theory calculation of phonons and electron-phonon coupling. We demonstrate that, in order to obtain a consistent treatment of exciton-phonon coupling, diagrams have to be taken into account that can be neglected when the effect of lattice vibrations is treated in a static or quasistatic approximation. From the application of this approach to a model system, we analyzed the main features of the exciton-phonon interaction and provided a general picture of their link with the properties of materials such as exciton mass and exciton Bohr radius. [less ▲]

Phonon coupling and shallow defects in CuInS2

in Physical Review. B (2020), 101(8), 085119-

Ion-induced interactions in a Tomonaga-Luttinger liquid

in Physical Review. B (2019), 100(20),

We investigate the physics of a Tomonaga-Luttinger liquid of spin-polarized fermions superimposed on an ion chain. This compound system features (attractive) long-range interspecies interactions. By means ... [more ▼]

We investigate the physics of a Tomonaga-Luttinger liquid of spin-polarized fermions superimposed on an ion chain. This compound system features (attractive) long-range interspecies interactions. By means of density matrix renormalization group techniques we compute the Tomonaga-Luttinger-liquid parameter and speed of sound as a function of the relative atom/ion density and the two quantum defect parameters, namely, the even and odd short-range phases which characterize the short-range part of the atom-ion polarization potential. The presence of ions is found to allow critical tuning of the atom-atom interaction, and the properties of the system are found to depend significantly on the short-range phases due to the atom-ion interaction. These latter dependencies can be controlled, for instance, by manipulating the ions' internal state. This allows modification of the static properties of the quantum liquid via external driving of the ionic impurities. [less ▲]

Finite frequency noise in a chiral Luttinger liquid coupled to phonons

in Physical Review. B (2019)

Lattice dynamics and Raman spectrum of BaZrO3 single crystals

in Physical Review. B (2019), 100

BaZrO3 is a perovskite that remains in the simple cubic phase at all temperatures, hence with no first-order Raman-active phonon mode allowed by symmetry. Yet, it exhibits an intense Raman spectrum with ... [more ▼]

BaZrO3 is a perovskite that remains in the simple cubic phase at all temperatures, hence with no first-order Raman-active phonon mode allowed by symmetry. Yet, it exhibits an intense Raman spectrum with sharp and well-defined features. Here, we report the evolution of the Raman spectrum of BaZrO3 single crystals in a broad temperature range (4-1200 K) and discuss its origin with the support of detailed first-principle calculations of the lattice dynamics. Phonon calculations are performed not only for the cubic phase of BaZrO3, but also for the low-symmetry phases with octahedra tilts that have been suspected to exist at the nanoscale. We show that the Raman spectrum shows no direct evidence for these nanodomains, but can instead be explained by classical second-order Raman scattering. We provide an assignment of the dominant features to phonon mode combinations. In particular, we show that the high frequency range of the spectrum is dominated by overtones and shows an image of the phonon density of states corresponding to the stretching modes of the oxygen octahedra. [less ▲]

Theory of resonant Raman scattering: Towards a comprehensive ab initio description

in Physical Review. B (2019), 99(17), 174312-15

We develop a general, fully quantum mechanical theory of Raman scattering from first principles in terms of many-body correlation functions. In order to arrive at expressions that are practically useful ... [more ▼]

We develop a general, fully quantum mechanical theory of Raman scattering from first principles in terms of many-body correlation functions. In order to arrive at expressions that are practically useful in the context of condensed matter physics, we adopt the Lehmann-Symanzik-Zimmermann reduction formula from high-energy physics and formulate it in the language of many-body perturbation theory. This enables us to derive a general and practically useful expression for the Raman scattering rate in terms of quantities that can be computed ab initio. Our work paves the way toward a comprehensive computational approach to the calculation of Raman spectra that goes beyond the current state of the art by capturing both excitonic and nonadiabatic effects. [less ▲]