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Journal of Physics. Condensed Matter: An Institute of Physics Journal

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https://www.readbyqxmd.com/read/30418954/electron-single-flexural-phonon-relaxation-energy-loss-and-thermopower-in-single-and-bilayer-graphene-in-the-bloch-gruneisen-regime
#1
Meenhaz Ansari, S S Z Ashraf
The flexural phonons serve as one of the important modes of interaction in graphene that can inhibit carrier mobility. For the estimation of scattering due to flexural phonons a two-phonon scattering process had been in place, as due to symmetry constraints out-of-plane deformations modulate electron hopping only in the second order. But recently it has been shown that electrostatic gating can break the planar mirror symmetry and activate single flexural phonon scattering processes (Gunst et al 2017 Phys. Rev...
November 12, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30418951/free-carrier-dynamics-in-au-2-pb-probed-by-optical-conductivity-measurements
#2
R Kemmler, R Hübner, A Löhle, D Neubauer, I Voloshenko, L M Schoop, M Dressel, A V Pronin
We measured the optical reflectivity of the Dirac material Au2 Pb in a broad frequency range (30-48 000 cm-1 ) for temperatures between 9 and 300 K. The optical conductivity, computed from the reflectivity, is dominated by free-carrier contributions from topologically trivial bulk bands at all temperatures. The temperature-independent total plasma frequency of these carriers is [Formula: see text] eV. Overall, optical response of Au2 Pb is typically metallic with no signs of localization and bad-metal behavior...
November 12, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30418950/modeling-the-depletion-effect-caused-by-an-addition-of-polymer-to-monoclonal-antibody-solutions
#3
Yu V Kalyuzhnyi, V Vlachy
We present a theoretical study of colloidal stability of the model mixtures of monoclonal antibody molecules and non-adsorbing (no polymer-protein attraction) polymers. The antibodies are pictured as an assembly of seven hard spheres assuming a Y-like shape. Polymers present in the mixture are modeled as chain-like molecules having from 32 up to 128 monomers represented as hard spheres. We use Wertheim's thermodynamic perturbation theory to construct the two molecular species and to calculate measurable properties...
November 12, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30418949/numerical-analysis-of-surface-and-edge-states-in-slabs-stripes-rods-and-surface-steps-of-topological-insulators
#4
N I Fedotov, S V Zaitsev-Zotov
By numerically solving the effective continuous model of a topological insulator with parameters corresponding to the band structure of the topological insulator Bi2 Se3 , we analyze possible appearance of one-dimensional states in various geometries. Massless Dirac fermions are found at the edges of thin ribbons with surface oriented not only along the van der Waals gap but also in the perpendicular direction. Thick rods and slabs with surface steps host massive modes localized on surface faces. We argue that the the origin of the massive modes is due to the difference in the Dirac point energy of adjacent faces...
November 12, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30418948/sign-reversal-of-magnetoresistance-and-inverse-spin-hall-effect-in-doped-conducting-polymers
#5
Dali Sun, Yaxin Zhai, Kipp J van Schooten, Chuang Zhang, Marzieh Kavand, Hans Malissa, Matthew Groesbeck, Reghu Menon, Christoph Boehme, Z Valy Vardeny
Conducting polymers, where pristine polymers are doped by active dopants, have been used in a variety of flexible optoelectronic device applications due to their tunable conductivity values. Charge transport in these materials has been intensively studied for over three decades. However, spin transport properties in these compounds have remained elusive. Here, we studied two polaron-dominated and trap-dominated spin transport processes in two types of PEDOT:PSS polymers that are lightly and heavily doped, respectively...
November 12, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30418946/quantum-contributions-to-the-magnetoconductivity-of-critically-disordered-superconducting-tin-films
#6
A Yu Mironov, S V Postolova, T I Baturina
The onset of superconductivity in the presence of disorder is a fundamental problem of condensed matter physics. Here we investigate the magnetoconductance of disordered ([Formula: see text]) superconducting TiN films above the critical temperature T c . We show that the magnetoconductivity of moderately disordered films with [Formula: see text] is in full agreement with the perturbative theory of quantum contributions to conductivity. We demonstrate that the magnetoconductivity of films with [Formula: see text] is also in agreement with the perturbative theory down to temperatures [Formula: see text]...
November 12, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30407924/non-adiabatic-molecular-dynamics-with-%C3%AE-scf-excited-states
#7
Ekadashi Pradhan, Kosuke Sato, Alexey V Akimov
Accurate modelling of nonadiabatic transitions and electron-phonon interactions in extended systems is essential for understanding the charge and energy transfer in photovoltaic and photocatalytic materials. The extensive computational costs of the advanced excited state methods have stimulated the development of many approximations to study the nonadiabatic molecular dynamics (NA-MD) in solid-state and molecular materials. In this work, we present a novel ▵SCF-NA-MD methodology that aims to account for electron-hole interactions and electron-phonon back-reaction critical in modelling photoinduced nuclear dynamics...
November 8, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30406769/optimizing-special-quasirandom-structure-sqs-models-for-accurate-functional-property-prediction-in-disordered-2d-alloys
#8
Zicong Marvin Wong, Teck Leong Tan, Shuo-Wang Yang, Guo Qin Xu
2D materials such as MXenes have garnered attention in a wide field of applications ranging from energy to environment to medical. Properties of 2D materials can be tailored via alloying and in some cases, solid-solutions (disordered alloys) are formed. To predict the disordered alloy properties via first-principles, the model structure needs to imitate the random arrangements of alloyants and yet remains computationally tractable. Using density functional theory and the cluster expansion method, we investigate the accuracy of using of special quasirandom structures (SQSs) for predicting disordered 2D alloy properties, evaluating the effect of SQS supercell size on the prediction quality of formation energies, elastic properties, and structural parameters...
November 8, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30406768/exact-equations-for-averaged-electromagnetic-field-and-its-fluctuations-at-wave-multiple-scattering-by-plane-periodic-array-of-magnetic-microelements
#9
Yu N Barabanenkov, M Yu Barabanenkov, S A Nikitov
Electromagnetic wave (EM) multiple scattering by a plane periodic array of magnetic microelements in free space is considered analytically by natural subdividing of the EM wave into the averaged and fluctuation components. Each magnetic element is characterized by magnetic susceptibility tensor and shape. An exact Dyson integral equation is derived for the magnetic field Floquet-Bloch amplitude in-plane averaged over an array unit cell. The mass operator of the Dyson equation is expressed via the T-scattering operator of the array unit cell that satisfies a type of the Lippmann-Schwinger equation...
November 8, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30406767/second-harmonic-generation-as-a-probe-for-structural-and-electronic-properties-of-buried-gap-si-0-0-1-interfaces
#10
K Brixius, A Beyer, G Mette, J Güdde, M Dürr, W Stolz, K Volz, U Höfer
Optical second-harmonic generation is demonstrated to be a sensitive probe of the buried interface between the lattice-matched semiconductors gallium phosphide and silicon with (0 0 1) orientation. Ex situ rotational anisotropy measurements on GaP/Si heterostructures show a strong isotropic component of the second-harmonic response not present for pure Si(0 0 1) or GaP(0 0 1). The strength of the overlaying anisotropic response directly correlates with the quality of the interface as determined by atomically resolved scanning transmission electron microscopy...
November 8, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30406766/edge-insensitive-magnetism-and-half-metallicity-in-graphene-nanoribbons
#11
Shiyuan Gao, Li Yang
Realizing magnetism in graphene nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising (Son et al 2006 Nature 444 347). However, its experimental realization has been hindered by the stringent requirement of the mono-hydrogenated zigzag edge. Using first-principle calculations, we predict that free-carrier doping can overcome this challenge and realize ferromagnetism and half-metallicity in narrow graphene nanoribbons of general types of edge structures...
November 8, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30403190/first-principles-calculations-and-raman-scattering-evidence-for-local-symmetry-lowering-in-rhombohedral-ilmenite-temperature-and-pressure-dependent-studies
#12
J E Rodrigues, M M Ferrer, T R Cunha, R C Costa, J R Sambrano, A D Rodrigues, P S Pizani
ATiO3 -type materials may exist in two different crystalline forms: the perovskite and ilmenite. While many papers have devoted their attention to evaluating the structural properties of the perovskite phase, the structural stability of the ilmenite one still remains unsolved. Here, we present our results based on the lattice dynamics and first-principles calculations (density functional theory) of the CdTiO3 ilmenite phase, which are confronted with experimental data obtained through micro Raman spectroscopy that is a very good tool to probe the local crystal structure...
November 7, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30398169/crystallographic-orientation-errors-in-mechanical-exfoliation
#13
Y Kolumbus, A Zalic, N Fardian-Melamed, Z Barkay, D Rotem, D Porath, H Steinberg
We evaluate the effect of mechanical exfoliation of van der Waals materials on crystallographic orientations of the resulting flakes. Flakes originating from a single crystal of graphite, whose orientation is confirmed using STM, are studied using facet orientations and electron back-scatter diffraction (EBSD). While facets exhibit a wide distribution of angles after a single round of exfoliation ([Formula: see text]), EBSD shows that the true crystallographic orientations are more narrowly distributed ([Formula: see text]), and facets have an approximately [Formula: see text] error from the true orientation...
November 6, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30398161/raman-spectra-and-structural-peculiarities-of-teo-2-teo-3-mixed-oxides
#14
M Smirnov, V Kuznetsov, E Roginskii, J Cornette, M Dutreilh-Colas, O Noguera, O Masson, P Thomas
Raman spectra of the mixed crystalline oxides of the (1  -  x)TeO2   +  xTeO3 (x  =  0, ¼, ½, 1) series were recorded and simulated by using the DFT calculations. Good agreement between observed and calculated Raman spectra makes it possible to establish unambiguous assignment for all prominent Raman lines. This result gives an insight into relations between structural peculiarities and observed spectral features for the crystals promising as nonlinear optical materials. Highlights • Several mixed TeO2 -TeO3 crystals were synthesized by solid-state chemistry • DFT calculations well describe structures and phonon spectra of TeO2 -TeO3 oxides • Raman lines can be assigned to internal vibrations of TeO4 and TeO6 polyhedrons • Observed Raman bands can be used as fingerprints of different structural units...
November 6, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30398159/sub-gap-optical-response-in-the-kitaev-spin-liquid-candidate-%C3%AE-rucl-3
#15
Stephan Reschke, Franz Mayr, Sebastian Widmann, Hans-Albrecht Krug von Nidda, Vladimir Tsurkan, Mikhail V Eremin, Seung-Hwan Do, Kwang-Yong Choi, Zhe Wang, Alois Loidl
We report detailed optical experiments on the layered compound α-RuCl3 focusing on the THz and sub-gap optical response across the structural phase transition from the monoclinic high-temperature to the rhombohedral low-temperature structure, where the stacking sequence of the molecular layers is changed. This type of phase transition is characteristic for a variety of tri-halides crystallizing in a layered honeycomb-type structure and so far is unique, as the low-temperature phase exhibits the higher symmetry...
November 6, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30387447/charge-self-consistent-many-body-corrections-using-optimized-projected-localized-orbitals
#16
M Schüler, O E Peil, G J Kraberger, R Pordzik, M Marsman, G Kresse, T O Wehling, M Aichhorn
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge self-consistent scheme based on projected localized orbitals in the projector augmented wave framework in the Vienna Ab Initio Simulation Package. We give a detailed description on how the projectors are optimally chosen and how the total energy is calculated. We benchmark our implementation in combination with dynamical mean-field theory: first we study the charge-transfer insulator NiO using a Hartree-Fock approach to solve the many-body Hamiltonian...
November 2, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30387445/strong-metal-support-interactions-impart-activity-in-the-oxygen-reduction-reaction-au-monolayer-on-mo-2-c-mxene
#17
Cheng Cheng, Xilin Zhang, Zhaoming Fu, Zongxian Yang
The rational design of low-cost, high-efficiency, corrosion-resistant and persistent-activity oxygen reduction reaction (ORR) electrocatalysts is a common goal for the large-scale application of fuel cells. Inspired by the excellent characteristics of MXenes when used as substrate materials and recent experiments of depositing metal nanoparticles on MXenes, we systematically investigated monolayer metal thin films decorated by Mo2 C (MXene) (MML /Mo2 C, M  =  Cu, Pd, Pt, Ag and Au) as ORR catalysts using density functional theory...
November 2, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30387443/origin-of-the-fermi-arcs-in-cuprates-a-dual-role-of-quasiparticle-and-pair-excitations
#18
William Sacks, Alain Mauger, Yves Noat
Angle resolved photoemission spectroscopy (ARPES) mesurements in cuprates have given key information on the temperature and angle dependence of the gap (d-wave order parameter, Fermi arcs and pseudogap). We show that these features can be understood in terms of a Bose condensation of interacting pairons (preformed hole pairs which form in their local antiferromagnetic environment). Starting from the basic properties of the pairon wavefunction, we derive the corresponding k-space spectral function. The latter explains the variation of the ARPES spectra as a function of temperature and angle up to T * , the onset temperature of pairon formation...
November 2, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30387439/superconducting-state-properties-and-electronic-band-structure-calculations-of-a-noncentrosymmetric-th-7-ni-3-compound
#19
R Idczak, M Sahakyan, V H Tran
Superconducting-state properties of a noncentrosymmetric Th7 Ni3 compound have been investigated using magnetic, electrical resistivity and specific heat measurements as well as by electronic band structure calculations. The study reveals that the studied compound is a dirty type-II superconductor with [Formula: see text] K and a weak electron-phonon coupling [Formula: see text]. Moreover, in contrast to an exotic superconductivity observed previously in Th7 Fe3 and Th7 Co3 , data reported in this paper give clear evidence that Th7 Ni3 is a conventional single-gap superconductor...
November 2, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/30387436/thermal-transport-studies-on-charge-density-wave-materials-lapt-2-si-2-and-prpt-2-si-2
#20
Ritu Gupta, K P Rajeev, Z Hossain
We measured the thermal properties of polycrystalline samples of LaPt2 Si2 and PrPt2 Si2 using thermopower (S) along with thermal conductivity (κ) in the temperature range 10 K-300 K. Significant anomalies related to charge density waves (CDW) around 112 K and 88 K respectively have been observed in [Formula: see text] in both systems. Analysis of thermopower by a two band model suggests that the observations are consistent with a reduction of electron charge density. A change in slope accompanied by a drop in the value of thermal conductivity has been observed around T CDW in case of LaPt2 Si2 ...
November 2, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
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