arXiv subjects

Matthias J. Graf

Publications and source records attributed to Matthias J. Graf.

At least 19 recordsLinked to original sources

arXiv2016

Vibrational Signatures in the THz Spectrum of 1,3-DNB: A First-Principles and Experimental Study

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on electronic and vibrational lattice properties of structurally similar 1,3-dinitrobenzene (1,3- DNB) crystals through first-principles electronic structure calculations and THz spectroscopy measurements on polycrystalline samples. Starting from reported x-ray crystal structures, we use density-functional theory (DFT) with periodic boundary conditions to optimize the structures and perform linear response calculations of the vibrational properties at zero phonon momentum. The theoretically identified normal modes agree qualitatively with those obtained experimentally in a frequency range up to 2.5 THz and quantitatively at much higher frequencies. The latter frequencies are set by intra-molecular forces. Our results suggest that van der Waals dispersion forces need to be included to improve the agreement between theory and experiment in the THz region, which is dominated by intermolecular modes and sensitive to details in the DFT calculation. An improved comparison is needed to assess and distinguish between intra- and intermolecular vibrational modes characteristic of energetic materials.

cond-mat.mtrl-sci↗

arXiv2015

A unified description of superconducting pairing symmetry in electron-doped Fe-based-122 compounds

The pairing symmetry is examined in highly electron-doped Ba(Fe$_{1-x}$Co$_x$As)$_2$ and A$_y$Fe$_2$Se$_2$ (with A=K, Cs) compounds, with similar crystallographic and electronic band structures. Starting from a phenomenological two-orbital model, we consider nearest-neighbor and next-nearest-neighbor intraorbital pairing interactions on the Fe square lattice. In this model, we find a unified description of the evolution from $s_\pm$-wave pairing ($2.0 < n \lesssim 2.4$) to $d$-wave pairing ($2.4 \lesssim n \lesssim 2.5$) as a function of electron filling. In the crossover region a novel time-reversal symmetry breaking state with $s_\pm+id$ pairing symmetry emerges. This minimal model offers an overall picture of the evolution of superconductivity with electron doping for both $s_\pm$-wave [Ba(Fe$_{1-x}$Co$_x$As)$_2$] and $d$-wave [A$_y$Fe$_2$Se$_2$] pairing, as long as the dopants only play the role of a charge reservoir. However, the situation is more complicated for Ba(Fe$_{1-x}$Co$_x$As)$_2$. A real-space study further shows that when the impurity scattering effects of Co dopants are taken into account, the superconductivity is completely suppressed for $n > 2.4$. This preempts any observation of $d$-wave pairing in this compound, in contrast to A$_y$Fe$_2$Se$_2$.

cond-mat.supr-con↗

arXiv2015

Theory of nodal s+- wave pairing symmetry in the Pu-based 115 superconductor family

The spin-fluctuation mechanism of superconductivity usually results in the presence of gapless or nodal quasiparticle states in the excitation spectrum. Nodal quasiparticle states are well established in copper-oxide, and heavy-fermion superconductors, but not in iron-based superconductors. Here, we study the pairing symmetry and mechanism of a new class of plutonium-based high-Tc superconductors and predict the presence of a nodal $s^{+-}$ wave pairing symmetry in this family. Starting from a density-functional theory (DFT) based electronic structure calculation we predict several three-dimensional (3D) Fermi surfaces in this 115 superconductor family. We identify the dominant Fermi surface ``hot-spots' in the inter-band scattering channel, which are aligned along the wavevector ${\bf Q}\sim(π,π,π)$, where degeneracy could induce sign-reversal of the pairing symmetry. Our calculation demonstrates that the $s^{+-}$ wave pairing strength is stronger than the previously thought $d$-wave pairing; and more importantly, this pairing state allows for the existence of nodal quasiparticles. Finally, we predict the shape of the momentum- and energy-dependent magnetic resonance spectrum for the identification of this pairing symmetry.

cond-mat.supr-con↗

arXiv2014

Emergent topological mirror insulator in t2g-orbital systems

The electronic band structure of iron pnictides exhibits four Dirac cones, which are due to crystal symmetry and orbital bonding orientation. This hallmark signature presents the pnictide family as an ideal candidate in the search for quasi-two-dimensional topological crystalline insulators. In this report, we explore interaction-induced topological phases which cannot be described by conventional local order parameters. Based on a model Hamiltonian our symmetry analysis shows that sponta- neous novel topological phases may be realized in compounds with tetragonal crystal field symmetry, where the electrons occupy the two degenerate t2g energy levels at low temperature. We identify two stable topological phases in the ground state, which emerge from spontaneous orbital current order. These currents are driven by electronic correlations caused by inter-orbital Coulomb interactions. The first topological phase is an anomalous orbital Hall phase, characterized by a nonzero Chern number, while the second topological phase has a vanishing Chern number, though with an extra Z2-like invariant that preserves parity. More specifically, the interaction-induced novel phase of the quasi-two-dimensional topological crystalline insulator is protected by mirror reflection symmetries and therefore may be realized in pnictides.

cond-mat.mes-hall↗

arXiv2014

Two-channel point-contact tunneling theory of superconductors

We introduce a two-channel tunneling model to generalize the widely used BTK theory of point-contact conductance between a normal metal contact and superconductor. Tunneling of electrons can occur via localized surface states or directly, resulting in a Fano resonance in the differential conductance $G=dI/dV$. We present an analysis of $G$ within the two-channel model when applied to soft point-contacts between normal metallic silver particles and prototypical heavy-fermion superconductors CeCoIn$_5$ and CeRhIn$_5$ at high pressures. In the normal state the Fano line shape of the measured $G$ is well described by a model with two tunneling channels and a large temperature-independent background conductance. In the superconducting state a strongly suppressed Andreev reflection signal is explained by the presence of the background conductance. We report Andreev signal in CeCoIn$_5$ consistent with standard $d_{x^2-y^2}$-wave pairing, assuming an equal mixture of tunneling into [100] and [110] crystallographic interfaces. Whereas in CeRhIn$_5$ at 1.8 and 2.0 GPa the signal is described by a $d_{x^2-y^2}$-wave gap with reduced nodal region, i.e., increased slope of the gap opening on the Fermi surface. A possibility is that the shape of the high-pressure Andreev signal is affected by the proximity of a line of quantum critical points that extends from 1.75 to 2.3 GPa, which is not accounted for in our description of the heavy-fermion superconductor.

cond-mat.supr-con↗

arXiv2014

Evolution of quasiparticle states with and without a Zn-impurity in doped 122 iron pnictides

Based on a minimal two-orbital model [Tai {\it et al.}, Europhys. Lett. \textbf{103}, 67001 (2013)], which captures the canonical electron-hole-doping phase diagram of the iron-pnictide BaFe$_{2}$As$_{2}$, we study the evolution of quasiparticle states as a function of doping using the Bogoliubov-de Gennes equations with and without a single impurity. Analyzing the density of states of uniformly doped samples, we are able to identify the origin of the two superconducting gaps observed in optimally hole- or electron-doped systems. The local density of states (LDOS) is then examined near a single impurity in samples without antiferromagnetic order. The qualitative features of our results near the single impurity are consistent with a work based on a five-orbital model[K. Toshikaze {\it et al.}, J. Phys. Soc. Jpn. \textbf{79}, 083704 (2010)]. This further supports the validity of our two-orbital model in dealing with LDOS in the single-impurity problem. Finally, we investigate the evolution of the LDOS with doping near a single impurity in the unitary or strong scattering limit, such as Zn replacing Fe. The positions of the ingap resonance peaks exhibited in our LDOS may indirectly reflect the evolution of the Fermi surface topology according to the phase diagram. Our prediction of ingap states and the evolution of the LDOS near a strong scattering single impurity can be validated by experiments probing the local quasiparticle spectrum.

cond-mat.supr-con↗

arXiv2014

Enhancement and termination of the superconducting proximity effect due to atomic-scale defects visualized by scanning tunneling microscopy

Using low-temperature scanning tunneling microscopy and spectroscopy, we have studied the proximity effect at the interfaces between superconducting Pb island structures and metallic Pb-induced striped-incommensurate phase formed on a Si(111) substrate. Our real-space observation revealed that the step structures on the two-dimensional metallic layer exhibit significant roles on the propagation of the superconducting pair correlation; the proximity effect is terminated by the steps, and in the confined area by the interface and the steps the effect is enhanced. The observed results are explained quantitatively with an elastic reflection of electrons at the step edges based on calculations with the quasi-classical Green's function formulation using Usadel equation.

cond-mat.mes-hall↗

arXiv2013

Evolution of the Fermi surface topology in doped 122 iron pnictides

Based on the minimum two-orbital model and the phase diagram recently proposed by Tai et al.\ (Europhys. Lett. \textbf{103}, 67001(2013)) for both electron- and hole-doped 122 iron-based superconducting compounds, we use the Bogoliubov-de Gennes equations to perform a comprehensive investigation of the evolution of the Fermi surface (FS) topology in the presence of the collinear spin-density-wave (SDW) order as the doping is changed. In the parent compound, the ground state is the SDW order, where the FS is not completely gapped, and two types of Dirac cones, one electron-doped and the other hole-doped emerge in the magnetic Brillouin zone. Our findings are qualitatively consistent with recent angle-resolved photoemission spectroscopy and magneto-resistivity measurements. We also examine the FS evolution of both electron- and hole-doped cases and compare them with measurements, as well as with those obtained by other model Hamiltonians.

cond-mat.supr-con↗

arXiv2013

Disorder effects in multiorbital $s_{\pm}$-wave superconductors: Implications for Zn-doped BaFe$_2$As$_2$ compounds

Recent experiments on Zn-doped 122-type iron pnictides, Ba(Fe$_{1-x-y}$Co$_y$Zn$_x$)$_2$As$_2$, are challenging our understanding of electron doping the 122s and the interplay between doping and impurity scattering. To resolve this enigma, we investigate the disorder effects of nonmagnetic Zn impurities in the strong (unitary) scattering limit on various properties of the system in the $s_{\pm}$-wave superconducting pairing state. The lattice Bogoliubov-de Gennes equation (BdG) is solved self-consistently based on a minimal two-orbital model with an extended range of impurity concentrations. We find that Zn impurity is best modeled as a defect, where charge is mainly localized, but scattering is extended over a few lattice sites. With increasing Zn concentration the density of states shows a gradual filling of the gap, revealing the impurity-induced pair breaking effect. Moreover, both the disorder configuration-averaged superconducting order parameter and the superfluid density are dramatically suppressed towards the dirty limit, indicating the violation of the Anderson theorem for conventional s-wave superconductors and the breakdown of the Abrikosov-Gorkov theory for impurity-averaged Green's functions. Furthermore, we find that the superconducting phase is fully suppressed close to the critical impurity concentration of roughly $n_\text{imp}\approx 10%$, in agreement with recent experiments.

cond-mat.str-el↗

arXiv2013

Plastic response by dislocation glide in solid helium under dc strain rate loading

We develop a model for the gliding of dislocations and plasticity in solid He-4. This model takes into account the Peierls barrier, multiplication and interaction of dislocations, as well as classical thermally and mechanically activated processes leading to dislocation glide. We specifically examine the dc stress-strain curve and how it is affected by temperature, strain rate, and dislocation density. As a function of temperature and shear strain, we observe plastic deformation and discuss how this may be related to the experimental observation of elastic anomalies in solid hcp He-4 that have been discussed in connection with the possibility of supersolidity or giant plasticity. Our theory gives several predictions for the dc stress strain curves, for example, the yield point and the change in the work-hardening rate and plastic dissipation peak, that can be compared directly to constant strain rate experiments and thus provide bounds on model parameters.

cond-mat.mtrl-sci↗

arXiv2013

Characterization of thin-film NbN superconductor for single-photon detection by transport measurements

The fabrication of high-quality thin superconducting films is essential for single-photon detectors. Their device performance is crucially affected by their material parameters, thus requiring reliable and nondestructive characterization methods after the fabrication and patterning processes. Important material parameters to know are the resistivity, superconducting transition temperature, relaxation time of quasiparticles, and uniformity of patterned wires. In this work, we characterize micro-patterned thin NbN films by using transport measurements in magnetic fields. We show that from the instability of vortex motion at high currents in the flux-flow state of the $IV$ characteristic, the inelastic life time of quasiparticles can be determined to be about 2 ns. Additionally, from the depinning transition of vortices at low currents, as a function of magnetic field, the size distribution of grains can be extracted. This size distribution is found to be in agreement with the film morphology obtained from scanning electron microscopy and high-resolution transmission electron microscopy images.

cond-mat.supr-con↗

arXiv2013

A dynamical relation between dual finite temperature classical and zero temperature quantum systems: quantum critical jamming and quantum dynamical heterogeneities

Many electronic systems exhibit striking features in their dynamical response over a prominent range of experimental parameters. While there are empirical suggestions of particular increasing length scales that accompany such transitions, this identification is not universal. To better understand such behavior in quantum systems, we extend a known mapping (earlier studied in stochastic, or supersymmetric, quantum mechanics) between finite temperature classical Fokker-Planck systems and related quantum systems at zero temperature to include general non-equilibrium dynamics. Unlike Feynman mappings or stochastic quantization methods (or holographic type dualities), the classical systems that we consider and their quantum duals reside in the same number of space-time dimensions. The upshot of our exact result is that a Wick rotation relates (i) dynamics in general finite temperature classical dissipative systems to (ii) zero temperature dynamics in the corresponding dual many-body quantum systems. Using this correspondence, we illustrate that, even in the absence of imposed disorder, many continuum quantum fluid systems (and possible lattice counterparts) may exhibit a zero-point "quantum dynamical heterogeneity" wherein the dynamics, at a given instant, is spatially non-uniform. While the static length scales accompanying this phenomenon do not exhibit a clear divergence in standard correlation functions, the length scale of the dynamical heterogeneities can increase dramatically. We study "quantum jamming" and illustrate how a hard core bosonic system may undergo a zero temperature quantum critical metal-to-insulator-type transition with an extremely large effective dynamical exponent z>4 consistent with length scales that increase far more slowly than the relaxation time as a putative critical transition is approached. We suggest ways to analyze experimental data.

cond-mat.stat-mech↗

arXiv2013

Field-angle-resolved anisotropy in superconducting CeCoIn5 using realistic Fermi surfaces

We compute the field-angle-resolved specific heat and thermal conductivity using realistic model band structure for the heavy-fermion superconductor CeCoIn5 to identify the gap structure and location of nodes. We use a two-band tight-binding parametrization of the band dispersion as input for the self-consistent calculations in the quasiclassical formulation of the superconductivity. Systematic analysis shows that modest in-plane anisotropy in the density of states and Fermi velocity in tetragonal crystals significantly affects the fourfold oscillations in thermal quantities, when the magnetic field is rotated in the basal plane. The Fermi surface anisotropy substantially shifts the location of the lines in the H-T plane, where the oscillations change sign compared to quasicylindrical model calculations. In particular, at high fields, the anisotropy and sign reversal are found even for isotropic gaps. Our findings imply that a simultaneous analysis of the specific heat and thermal conductivity, with an emphasis on the low energy sector, is needed to restrict potential pairing scenarios in multiband superconductors. We discuss the impact of our results on recent measurements of the Ce-115 family, namely CeTIn5 with T=Co,Rh,Ir.

cond-mat.supr-con↗

arXiv2013

Phase diagram of doped BaFe$_2$As$_2$ superconductor under broken $C_4$ symmetry

We develop a minimal multiorbital tight-binding model with realistic hopping parameters. The model breaks the symmetry of the tetragonal point group by lowering it from $C_4$ to $D_{2d}$, which accurately describes the Fermi surface evolution of the electron-doped BaFe$_{2-x}$Co$_x$As$_2$ and hole-doped Ba$_{1-y}$K$_y$Fe$_2$As$_2$ compounds. An investigation of the phase diagram with a mean-field $t$-$U$-$V$ Bogoliubov-de Gennes Hamiltonian results in agreement with the experimentally observed electron- and hole-doped phase diagram with only one set of $t$, $U$ and $V$ parameters. Additionally, the self-consistently calculated superconducting order parameter exhibits $s^\pm$-wave pairing symmetry with a small d-wave pairing admixture in the entire doping range, % The superconducting $s^\pm + d$-wave order parameter which is the subtle result of the weakly broken symmetry and competing interactions in the multiorbital mean-field Hamiltonian.

cond-mat.supr-con↗

arXiv2013

Dislocation induced anomalous softening of solid helium

The classical motion of gliding dislocation lines in slip planes of crystalline solid helium leads to plastic deformation even at temperatures far below the Debye temperature and can affect elastic properties. In this work we argue that the gliding of dislocations and plasticity may be the origin of many observed elastic anomalies in solid He-4, which have been argued to be connected to supersolidity. We present a dislocation motion model that describes the stress-strain $τ$-$ε$ curves and work hardening rate $dτ/dε$ of a shear experiment performed at constant strain rate $\dotε$ in solid helium. The calculated $dτ/dε$ exhibits strong softening with increasing temperature due to the motion of dislocations, which mimics anomalous softening of the elastic shear modulus $μ$. In the same temperature region the motion of dislocations causes dissipation with a prominent peak.

cond-mat.mtrl-sci↗

arXiv2012

Self-consistent spin-fluctuation spectrum and correlated electronic structure of actinides

We present an overview of various theoretical methods with detailed emphasis on an intermediate Coulomb-U coupling model. This model is based on material-specific ab-initio band structure from which correlation effects are computed via self-consistent GW-based self-energy corrections arising from spin-fluctuations. We apply this approach to four isostructural intermetallic actinides PuCoIn5, PuCoGa5, PuRhGa5 belonging to the Pu-115 family, and UCoGa5, a member of the U-115 family. The 115 families share the property of spin-orbit split density of states enabling substantial spin fluctuations around 0.5 eV, whose feedback effect on the electronic structure create mass renormalization and electronic `hot spots`, i.e., regions of large spectral weight. A detailed comparison is provided for the angle-resolved and angle-integrated photoemission spectra and de Haas-van Alphen experimental data as available. The results suggest that this class of actinides is adequately described by the intermediate Coulomb interaction regime, where both itinerant and incoherent features coexist in the electronic structure.

cond-mat.str-el↗

arXiv2012

Imaging the formation of high-energy dispersion anomalies in the actinide UCoGa$_5$

We use angle-resolved photoemission spectroscopy (ARPES) to image the emergence of substaintial dispersion anomalies in the electronic renormalization of the actinide compound UCoGa$_5$ which was presumed to belong to a conventional Fermi liquid family. Kinks or abrupt breaks in the slope of the quasiparticle dispersion are detected both at low ($\sim$130 meV) and high ($\sim$1 eV) binding energies below the Fermi energy, ruling out any significant contribution of phonons. We perform numerical calculations to demonstrate that the anomalies are adequately described by coupling between itinerant fermions and spin fluctuations arising from the particle-hole continuum of the spin-orbit split $5f$ states of uranium. These anomalies are resemble the `waterfall' phenomenon of the high-temperature copper-oxide superconductors, suggesting that spin fluctuations are a generic route toward multiform electronic phases in correlated materials as different as high-temperature superconductors and actinides.

cond-mat.str-el↗

arXiv2012

Role of Fermi surface anisotropy in the study of gap anisotropy using magnetic-field-angle dependence of thermal oscillations in AyFe2-xSe2 superconductors

We present a numerical study of the field-angle resolved oscillations of the thermal conductivity and specific heat under rotated magnetic field in the $A_y$Fe$_{2-x}$Se$_2$ [$A$=K,Rb,Cs,(Tl,K)] superconductors, using realistic two-band Fermi surface parameterization. Our key finding is that even for isotropic pairing on an anisotropic Fermi surface, the thermodynamic quantities exhibit substantial oscillatory behavior in the superconducting state, even much below the upper critical field. Furthermore, in multiband systems the competition of anisotropies between two Fermi surfaces can cause a double sign reversal of oscillations as a function of temperature, irrespective of gap anisotropy. Our findings put severe constraints on simple interpretations of field-angle resolved measurements widely used to identify the angular structure of the superconducting gap.

cond-mat.supr-con↗