arXiv subjects

D. Psiachos

Publications and source records attributed to D. Psiachos.

14 recordsLinked to original sources

arXiv2021

Band-gap tuning in 2D spatiotemporal phononic crystals

We investigate the effect of small spatiotemporal modulations in subwavelength-dimensioned phononic crystals with large band gaps, on the frequency spectrum for elastic waves polarized in the plane of periodicity. When the radius of cylinders periodically placed inside a matrix of highly-contrasting elastic properties is time-varying, we find that due to the appearance of frequency harmonics throughout the spectrum, the notion of a band gap is destroyed in general, although with the appropriate tuning of parameters, in particular the modulation frequency, it is possible that some band-gap region is retained, making such systems possible candidates for tunable bandpass filters or phononic isolators, accordingly, and for sensor applications.

physics.app-ph↗

arXiv2019

Tailoring one-dimensional layered metamaterials to achieve unidirectional transmission and reflection

We investigate elastic-wave propagation in a spatially-dispersive multilayered, totally passive metamaterial system. At oblique incidence a longitudinal (acoustic) wave can convert to transverse in the solid material comprising the layers, but when the incident wave enters the multilayer from a solid as opposed to a liquid medium, the incident transverse component supported by the solid medium indirectly causes the longitudinal transmission response to be greatly modified and similarly for the transverse wave exiting the multilayer into a solid medium in response to an incident longitudinal wave. The conversion between longitudinal and transverse waves is found to lead to the emulation of a characteristic non-reciprocal phenomenon at some frequencies: a directionality in the transmission response, sometimes simultaneously with the reflection response. The directionality can be exploited for example in the construction of antiseismic structures or breakwater structures. The inclusion of gain/loss elements can strongly enhance the directionality. Periodicity-breaking defects can cause a great variability in the response, enabling the use of devices based on this phenomenon as sensors.

physics.app-ph↗

arXiv2018

Comment on "Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes" Comp. Mat. Sci. v.126 pp.503-513 (2017)

In a recent paper, the authors propose to separately calculate the volumetric and chemical contributions to the elastic stiffness coefficients of systems containing solutes, as it is "computationally more efficient". We show that this is not the case and further that their methodology and hence their results are incorrect. There is no short cut for performing the desired calculations, if done rigorously, as we show in our 2012 work.

cond-mat.mtrl-sci↗

arXiv2018

Acoustic response in a a one-dimensional layered pseudo-Hermitian metamaterial containing defects

Using transfer-matrix methods, we investigate the response of a multilayered metamaterial system containing defects to an incident acoustic plane wave at normal or oblique incidence. The transmission response is composed of pass-bands with oscillatory behaviour, separated by band gaps and covers a wide frequency range. The presence of gain and loss in the layers leads to the emergence of symmetry breaking and re-entrant phases. In the general case, a system containing defects will display a more general property, pseudo-Hermiticity (PH), of which $\mathcal{PT}$ systems are a subset. In the PH-symmetric phase, unidirectional responses of the reflection, accomplished by reversing the parity $\mathcal{P}$, can be found but the response sometimes deviates from the predictions of simple scattering theory which call for a pseudo-unitarity relation relating the transmission and the two directions of reflections to hold. The converse of reversing the parity, reversing the time operator $\mathcal{T}$ in a spatially-asymmetric system within the PH-symmetric regime can lead to different transmissions: a pass-band versus a stop-band. As regions of stable PH-symmetric pass-band transmission oscillations occur over a wide spectral range, there is a large flexibility in system parameters such as layer thicknesses, for leading to the desired unidirectional traits. In addition, we find that while defects in general lead to a near or complete loss of PH symmetry at all frequencies, they can be exploited to produce highly-sensitive responses, making such systems good candidates for sensor applications.

cond-mat.mtrl-sci↗

arXiv2017

Comment on the paper "Quasi-particle approach for lattice Hamiltonians with large coordination numbers" by P. Navez, F. Queisser and R. Schützhold - J. Phys. A: Math. Theor. 47 225004 (2014)

This comment regards a central aspect of the referred-to paper, the issue of convergence of the large coordination-number expansion. Perturbation expansions of expressions containing a large number of parameters are generally invalid due to the non-analyticity of the expanded expressions. I refer to recent work where these issues are analyzed and discussed in detail in relation to a benchmark example of a cluster model. As discussed therein, methods which are uncontrollable and for which their convergence is not foreseeable are not only useless but can mislead, particularly if models derived from them are used to interpret experiments.

cond-mat.other↗

arXiv2016

Short-Lived Electron Transfer in Donor-Bridge-Acceptor Systems

We investigate time-dependent electron transfer (ET) in benchmark donor-bridge-acceptor systems. For the small bridge sizes studied, we obtain results far different from the perturbation theory which underlies scattering-based approaches, notably a lack of destructive interference in the ET for certain arrangements of bridge molecules. We also calculate wavepacket transmission in the non-steady-state regime, finding a featureless spectrum, while for the current we find two types of transmission: sequential and direct, where in the latter, the current transmission increases as a function of the energy of the transferred electron, a regime inaccessible by conventional scattering theory.

cond-mat.mes-hall↗

arXiv2015

Non-Convergent Perturbation Theory and Misleading Inferences about Parameter Relationships: the Case of Superexchange

We discuss the well-known three-center cation-anion-cation model for superexchange in insulating transition-metal compounds using limiting expansions for the Anderson-Hubbard model. We find that due to the three interfering energy scales in the model, a limiting expression for the superexchange $J$ for the idealized Mott-Hubbard (M-H) case $t\ll U\ll Δ$ cannot be formally defined. We further show that no single expansion variable can describe any type of limiting behaviour for superexchange. The well-known $t^4$ expression for M-H insulators, obtained from path-dependent series expansions, is not unique to these systems as it can also be obtained with many other different expansions, in which either the $d-p$ energy difference $Δ$ or the $d$-electron correlation $U$ can actually be small. At times, and particularly for milder relationships between the parameters, $t\lesssim U\lesssimΔ,$ the reverse form of the series expansions can yield better agreement with the exact results. This implies that the fitting of experimental data to the simple expressions derived from path-dependent series expansions can lead to qualitatively incorrect relationships between the parameters, fictitiously within the M-H regime.

cond-mat.str-el↗

arXiv2014

Coherent Electron Transfer in Polyacetylene

We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling. We discuss the criteria for achieving each one and for minimizing inelastic scattering and decoherence arising from the coupling to the ions, and we connect our main results to quantities derived from electron dynamics involving simpler, three-state model systems. We identify the requirements to have near-ballistic transfer.

cond-mat.mes-hall↗

arXiv2012

Hydrogen in $α$ iron: modification of elastic properties and solubility in strain fields

The effect of interstitial hydrogen on the elastic properties of $α$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly due to the resulting local volume expansion. We use these concentration-dependent elastic moduli to model the effects of homogeneous strain fields on H solubility and make extrapolations to H-solubility in the spatially-varying strain fields of realistic dislocations. We find that H is strongly trapped by dislocations of both the edge and screw variety, leading to a remarkable increase in the local H concentration near the dislocation cores. The strain dependence of the solution energy leading to accumulation of H near dislocation cores, as well as the reduction of elastic moduli which our calculations predict, is consistent with numerous experimental studies which indicate that the trapping of H near dislocations plays a significant role in the embrittlement of iron and steels.

cond-mat.mtrl-sci↗

arXiv2012

Ab initio parametrised model of strain-dependent solubility of H in alpha-iron

The calculated effects of interstitial hydrogen on the elastic properties of alpha-iron from our earlier work are used to describe the H interactions with homogeneous strain fields using ab initio methods. In particular we calculate the H solublility in Fe subject to hydrostatic, uniaxial, and shear strain. For comparison, these interactions are parametrised successfully using a simple model with parameters entirely derived from ab initio methods. The results are used to predict the solubility of H in spatially-varying elastic strain fields, representative of realistic dislocations outside their core. We find a strong directional dependence of the H-dislocation interaction, leading to strong attraction of H by the axial strain components of edge dislocations and by screw dislocations oriented along the critical < 111 > slip direction. We further find a H concentration enhancement around dislocation cores, consistent with experimental observations.

cond-mat.mtrl-sci↗

arXiv2011

Evidence for Excimer Photoexcitations in an Ordered π-Conjugated Polymer Film

We report pressure-dependent transient picosecond and continuous-wave photomodulation studies of disordered and ordered films of 2-methoxy-5-(2-ethylhexyloxy) poly(para-phenylenevinylene). Photoinduced absorption (PA) bands in the disordered film exhibit very weak pressure dependence and are assigned to intrachain excitons and polarons. In contrast, the ordered film exhibits two additional transient PA bands in the midinfrared that blueshift dramatically with pressure. Based on high-order configuration interaction calculations we ascribe the PA bands in the ordered film to excimers. Our work brings insight to the exciton binding energy in ordered films versus disordered films and solutions. The reduced exciton binding energy in ordered films is due to new energy states appearing below the continuum band threshold of the single strand.

cond-mat.str-el↗

arXiv2011

Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials

The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of $α$-iron is investigated using \textit{ab initio} density-functional theory calculations. We find that the cubic elastic constants and the polycrystalline elastic moduli to a good approximation decrease linearly with increasing hydrogen concentration. This net strength reduction can be partitioned into a strengthening electronic effect which is overcome by a softening volumetric effect. The calculated hydrogen-dependent elastic constants are used to determine the polycrystalline elastic moduli and anisotropic elastic shear moduli. For the key slip planes in $α$-iron, $[1\bar{1}0]$ and $[11\bar{2}]$, we find a shear modulus reduction of approximately 1.6% per at.% H.

cond-mat.mtrl-sci↗

arXiv2010

Theory of interfacial charge-transfer complex photophysics in $π$-conjugated polymer-fullerene blends

We present a theory of the electronic structure and photophysics of 1:1 blends of derivatives of polyparaphenylenevinylene and fullerenes. Within the same Coulomb-correlated Hamiltonian applied previously to interacting chains of single-component $π$-conjugated polymers, we find an exciplex state that occurs below the polymer's optical exciton. Weak absorption from the ground state occurs to the exciplex. We explain transient photoinduced absorptions in the blend, observed for both above-gap and below-gap photoexcitations, within our theory. Photoinduced absorptions for above-gap photoexcitation are from the optical exciton as well as the exciplex, while for below-gap photoexcitation induced absorptions are from the exciplex alone. In neither case are free polarons generated in the time scale of the experiment. Importantly, the photophysics of films of single-component $π$-conjugated polymers and blends can both be understood by extending Mulliken's theory of ground-state charge transfer to the case of excited-state charge transfer.

cond-mat.str-el↗

arXiv2009

Correlated-electron description of the photophysics of thin films of $π$-conjugated polymers

We extend Mulliken's theory of ground state charge transfer in a donor-acceptor complex to excited state charge transfer between pairs of identical $π$-conjugated oligomers, one of which is in the optically excited state and the other in the ground state, leading to the formation of a charge-transfer exciton. Within our theory, optical absorptions from the charge-transfer exciton should include a low energy intermolecular charge-transfer excitation, as well as distinct intramolecular excitations from both the neutral delocalized exciton component and the Coulombically bound polaron-pair component of the charge-transfer exciton. We report high order configuration-interaction calculations for pairs of oligomers of poly-paraphenylenevinylene (PPV) that go beyond our previous single configuration-interaction calculation and find all five excited state absorptions predicted using heuristic arguments based on the Mulliken concept. Our calculated excited state absorption spectrum exhibits strong qualitative agreement with the complete wavelength-dependent ultrafast photoinduced absorption in films of PPV derivatives, suggesting that a significant fraction of the photoinduced absorption here is from the charge-transfer exciton. We make detailed comparisons to experiments, and a testable experimental prediction.

cond-mat.mtrl-sci↗