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See detailDynamic and structural properties of orthorhombic rare-earth manganites under high pressure
Mota, D. A.; Almeida, A.; Rodrigues, V. H. et al

in Physical Review. B (2014), 90(5),

We report a high-pressure study of orthorhombic rare-earth manganites AMnO3 using Raman scattering (for A = Pr, Nd, Sm, Eu, Tb, and Dy) and synchrotron x-ray diffraction (XRD), for A = Pr, Sm, Eu, and Dy ... [more ▼]

We report a high-pressure study of orthorhombic rare-earth manganites AMnO3 using Raman scattering (for A = Pr, Nd, Sm, Eu, Tb, and Dy) and synchrotron x-ray diffraction (XRD), for A = Pr, Sm, Eu, and Dy. In all cases, a phase transition was evidenced by the disappearance of the Raman signal at a critical pressure that depends on the A cation. For the compounds with A = Pr, Sm, and Dy, XRD confirms the presence of a corresponding structural transition to a noncubic phase, so that the disappearance of the Raman spectrum can be interpreted as an insulator-to-metal transition. We analyze the compression mechanisms at work in the different manganites via the pressure dependence of the lattice parameters, the shear strain in the ac plane, and the Raman bands associated with out-of-phase MnO6 rotations and in-plane O2 symmetric stretching modes. Our data show a crossover across the rare-earth series between two different kinds of behavior. For the smaller A cations considered in this study (Dy and Tb), the compression is nearly isotropic in the ac plane, with only small evolutions of the tilt angles and cooperative Jahn-Teller distortion. As the radius of the A cation increases, the pressure-induced reduction of Jahn-Teller distortion becomes more pronounced and increasingly significant as a compression mechanism, while the pressure-induced tilting of octahedra chains becomes conversely less pronounced. We finally discuss our results in light of the notion of chemical pressure and show that the analogy with hydrostatic pressure works quite well for manganites with the smaller A cations considered in this paper but can be misleading with large A cations. [less ▲]

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See detailOrder-parameter symmetries of domain walls in ferroelectrics and ferroelastics
Toledano, Pierre; Guennou, Mael; Kreisel, Jens UL

in Physical Review. B (2014), 89(13),

The symmetry of boundaries between ferroelectric, ferroelastic, and antiphase domains is a key element for a theoretical understanding of their properties. Here, we derive this symmetry from their organic ... [more ▼]

The symmetry of boundaries between ferroelectric, ferroelastic, and antiphase domains is a key element for a theoretical understanding of their properties. Here, we derive this symmetry from their organic relation to the symmetry of the primary transition order parameters. The domain wall symmetries are shown to coincide with directions of the order-parameter n-dimensional vector space, corresponding to sum of the vectors associated with adjacent domain states. This property is illustrated by the determination of the maximal symmetries of domain walls in BaTiO3, LaAlO3, SrTiO3, and Gd2(MoO4)3. Besides, the domain pattern in YMnO3 is interpreted as resulting from an annihilation-creation process, the annihilation of the antiphase domain walls creating six ferroelectric domain walls merging at a single point. [less ▲]

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See detailSingle-crystalline BiMnO3 studied by temperature-dependent x-ray diffraction and Raman spectroscopy
Toulemonde, P.; Bordet, P.; Bouvier, P. et al

in Physical Review. B (2014), 89(22),

We report on the temperature dependence of the phonons and crystallographic parameters in BiMnO3 single crystals grown under high pressure and high temperature. The crystallographic structure of the ... [more ▼]

We report on the temperature dependence of the phonons and crystallographic parameters in BiMnO3 single crystals grown under high pressure and high temperature. The crystallographic structure of the sample was refined from room temperature to liquid helium temperature in the centrosymmetric C2/c space group, i.e., a group which does not allow ferroelectricity. In addition, the lattice dynamics was probed by Raman spectroscopy down to liquid nitrogen temperature, i.e., below the ferromagnetic transition at TC = 100 ± 2 K. Both crystallographic and Raman data indicate the absence of a structural phase transition at the ferromagnetic ordering or any other temperature. The Raman signature around TC shows a significant spin-phonon coupling for the high-frequency bands. [less ▲]

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See detailStrongly correlated dynamics in multichannel quantum RC circuits
Dutt, Prasenjit; Schmidt, Thomas UL; Mora, Christophe et al

in Physical Review. B (2013), 87

We examine dissipation effects in a multichannel quantum RC circuit, comprising a cavity or single-electron box capacitively coupled to a gate and connected to a reservoir lead via several conducting ... [more ▼]

We examine dissipation effects in a multichannel quantum RC circuit, comprising a cavity or single-electron box capacitively coupled to a gate and connected to a reservoir lead via several conducting channels. Depending on the engineering details of the quantum RC circuit, the number of channels contributing to transport varies, as does the form of the interchannel couplings. For low-frequency ac transport, the charge-relaxation resistance (Rq) is a nontrivial function of the parameters of the system. However, in the vicinity of the charge-degeneracy points and for weak tunneling, we find as a result of cross-mode mixing or channel asymmetry that Rq becomes universal for a metallic cavity at low temperatures, and equals the unit of quantum resistance. To prove this universality, we map the system to an effective one-channel Kondo model, and construct an analogy with the Coulomb gas. Next, we probe the opposite regime of near-perfect transmission using a bosonization approach. Focusing on the two-channel case, we study the effect of backscattering at the lead-dot interface, more specifically, the role of an asymmetry in the backscattering amplitudes, and make a connection with the weak-tunneling regime near the charge-degeneracy points. [less ▲]

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See detailTransport properties of double quantum dots with electron-phonon coupling
Walter, Stefan; Trauzettel, Björn; Schmidt, Thomas UL

in Physical Review. B (2013), 88

We study transport through a double quantum dot system in which each quantum dot is coupled to a phonon mode. Such a system can be realized, e.g., using a suspended carbon nanotube. We find that the ... [more ▼]

We study transport through a double quantum dot system in which each quantum dot is coupled to a phonon mode. Such a system can be realized, e.g., using a suspended carbon nanotube. We find that the interplay between strong electron-phonon coupling and interdot tunneling can lead to a negative differential conductance at bias voltages exceeding the phonon frequency. Various transport properties are discussed, and we explain the physics of the occurrence of negative differential conductance in this system. [less ▲]

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See detailFinite-temperature conductance of interacting quantum wires with Rashba spin-orbit coupling
Schmidt, Thomas UL

in Physical Review. B (2013), 88

We calculate the finite-temperature conductance of clean, weakly interacting one-dimensional quantum wires subject to Rashba spin-orbit coupling and a magnetic field. For chemical potentials near the ... [more ▼]

We calculate the finite-temperature conductance of clean, weakly interacting one-dimensional quantum wires subject to Rashba spin-orbit coupling and a magnetic field. For chemical potentials near the center of the Zeeman gap ($\mu=0$), two-particle scattering causes the leading deviation from the quantized conductance at finite temperatures. On the other hand, for $|\mu| > 0$, three-particle scattering processes become more relevant. These deviations are a consequence of the strongly nonlinear single-particle spectrum, and are thus not accessible using Luttinger liquid theory. We discuss the observability of these predictions in current experiments on InSb nanowires and in ``spiral liquids,'' where a spontaneous ordering of the nuclear spins at low temperatures produces an effective Rashba coupling. [less ▲]

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See detailPoint contacts and localization in generic helical liquids
Orth, Christoph P.; Strübi, Grégory; Schmidt, Thomas UL

in Physical Review. B (2013), 88

We consider two helical liquids on opposite edges of a two-dimensional topological insulator, which are connected by one or several local tunnel junctions. In the presence of spatially inhomogeneous ... [more ▼]

We consider two helical liquids on opposite edges of a two-dimensional topological insulator, which are connected by one or several local tunnel junctions. In the presence of spatially inhomogeneous Rashba spin-orbit coupling, the spin of the helical edge states is momentum dependent, and this spin texture can be different on opposite edges. We demonstrate that this has a strong impact on the electron transport between the edges. In particular, in the case of many random tunnel contacts, the localization length depends strongly on the spin textures of the edge states. [less ▲]

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See detailElectrodynamic response and stability of molecular crystals
Schatschneider, Bohdan; Liang, Jian-Jie; Reilly, Anthony M. et al

in Physical Review. B (2013), 87(6),

We show that electrodynamic dipolar interactions, responsible for long-range fluctuations in matter, play a significant role in the stability of molecular crystals. Density functional theory calculations ... [more ▼]

We show that electrodynamic dipolar interactions, responsible for long-range fluctuations in matter, play a significant role in the stability of molecular crystals. Density functional theory calculations with van der Waals interactions determined from a semilocal ``atom-in-a-molecule'' model result in a large overestimation of the dielectric constants and sublimation enthalpies for polyacene crystals from naphthalene to pentacene, whereas an accurate treatment of nonlocal electrodynamic response leads to an agreement with the measured values for both quantities. Our findings suggest that collective response effects play a substantial role not only for optical excitations, but also for cohesive properties of noncovalently bound molecular crystals. DOI: 10.1103/PhysRevB.87.060104 [less ▲]

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See detailExploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)
Buerker, C.; Ferri, N.; Tkatchenko, Alexandre UL et al

in Physical Review. B (2013), 87(16),

We present a benchmark study for the adsorption of a large pi-conjugated organic molecule on different noble metal surfaces, which is based on x-ray standing wave (XSW) measurements and density functional ... [more ▼]

We present a benchmark study for the adsorption of a large pi-conjugated organic molecule on different noble metal surfaces, which is based on x-ray standing wave (XSW) measurements and density functional theory calculations with van der Waals (vdW) interactions. The bonding distances of diindenoperylene on Cu(111), Ag(111), and Au(111) surfaces (2.51, 3.01, and 3.10 angstrom, respectively) determined with the normal-incidence XSW technique are compared with calculations. Excellent agreement with the experimental data, i.e., deviations less than 0.1 angstrom, is achieved using the Perdew-Burke-Ernzerhof (PBE) functional with vdW interactions that include the collective response of substrate electrons (the PBE + vdW(surf) method). It is noteworthy that the calculations show that the vdW contribution to the adsorption energy increases in the order Au(111) < Ag(111) < Cu(111). [less ▲]

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See detailBenzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
Liu, Wei; Carrasco, Javier; Santra, Biswajit et al

in Physical Review. B (2012), 86(24),

The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the ... [more ▼]

The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically classified as either physisorption or chemisorption. Van der Waals (vdW) interactions contribute significantly to the binding in physisorbed systems, but the role of the vdW energy in chemisorbed systems remains unclear. Here we study the interaction of benzene with the (111) surface of transition metals, ranging from weak adsorption (Ag and Au) to strong adsorption (Pt, Pd, Ir, and Rh). When vdW interactions are accurately accounted for, the barrier to adsorption predicted by standard density-functional theory (DFT) calculations essentially vanishes, producing a metastable precursor state on Pt and Ir surfaces. Notably, vdW forces contribute more to the binding of covalently bonded benzene than they do when benzene is physisorbed. Comparison to experimental data demonstrates that some of the recently developed methods for including vdW interactions in DFT allow quantitative treatment of both weakly and strongly adsorbed aromatic molecules on metal surfaces, extending the already excellent performance found for molecules in the gas phase. [less ▲]

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See detailPhonon Raman scattering of RCrO3 perovskites (R = Y, La, Pr, Sm, Gd, Dy Ho, Yb, Lu)
Weber, M. C.; Kreisel, Jens UL; Thomas, P. A. et al

in Physical Review. B (2012), 85(5),

We report a systematic investigation of orthorhombic perovskite-type RCrO3 powder samples by Raman scattering for nine different rare earth Y, La, Pr, Sm, Gd, Dy, Ho, Yb, and Lu). The room-temperature ... [more ▼]

We report a systematic investigation of orthorhombic perovskite-type RCrO3 powder samples by Raman scattering for nine different rare earth Y, La, Pr, Sm, Gd, Dy, Ho, Yb, and Lu). The room-temperature Raman spectra and the associated phonon mode assignment provide reference data for structural investigation of the whole series of RCrO3 orthochromites and phonon ab-initio calculations. The assignment of the chromite spectra and comparison with Raman data on other orthorhombic perovskites allows correlating the phonon modes with the structural distortions in the RCrO3 series. In particular, two A(g) modes are identified as octahedra rotation soft modes, as their positions scale linearly with the octahedra tilt angle of the CrO6 octahedra. [less ▲]

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See detailBenzene adsorbed on Si(001): The role of electron correlation and finite temperature
Kim, Hyun-Jung; Tkatchenko, Alexandre UL; Cho, Jun-Hyung et al

in Physical Review. B (2012), 85(4),

van der Waals energy-corrected density functional theory (DFT + vdW) as well as the exact exchange with electron correlation in the random-phase approximation are used to study the adsorption of benzene ... [more ▼]

van der Waals energy-corrected density functional theory (DFT + vdW) as well as the exact exchange with electron correlation in the random-phase approximation are used to study the adsorption of benzene on the Si(001) surface with respect to two controversial adsorption structures (termed ``butterfly'' and ``tight bridge''). Our finding that the tight-bridge structure is energetically favored over the butterfly structure agrees with standard DFT but conflicts with previous vdW-inclusive calculations. However, the inclusion of zero-point energy and thermal vibrations reverses the stability of the two structures with increasing temperature. Our results provide an explanation for the recent experimental observation that both structures coexist at room temperature. [less ▲]

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See detailFluctuation theorems for capacitively coupled electronic currents
Cuetara, Gregory Bulnes; Esposito, Massimiliano UL; Gaspard, Pierre

in Physical Review. B (2011), 84(16),

The counting statistics of electron transport is studied theoretically in a system with two capacitively coupled parallel transport channels. Each channel is composed of a quantum dot connected by ... [more ▼]

The counting statistics of electron transport is studied theoretically in a system with two capacitively coupled parallel transport channels. Each channel is composed of a quantum dot connected by tunneling to two reservoirs. The nonequilibrium steady state of the system is controlled by two affinities or thermodynamic forces, each one determined by the two reservoirs of each channel. The status of a single-current fluctuation theorem is investigated starting from the fundamental two-current fluctuation theorem, which is a consequence of microreversibility.We show that the single-current fluctuation theorem holds in the limit of a large Coulomb repulsion between the two parallel quantum dots, as well as in the limit of a large current ratio between the parallel channels. In this latter limit, the symmetry relation of the single-current fluctuation theorem is satisfied with respect to an effective affinity that is much lower than the affinity determined by the reservoirs. This backaction effect is characterized quantitatively. [less ▲]

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See detailDetecting Majorana bound states by nanomechanics
Walter, Stefan; Schmidt, Thomas UL; Borkje, Kjetil et al

in Physical Review. B (2011), 84

We propose a nanomechanical detection scheme for Majorana bound states, which have been predicted to exist at the edges of a one-dimensional topological superconductor, implemented, for instance, using a ... [more ▼]

We propose a nanomechanical detection scheme for Majorana bound states, which have been predicted to exist at the edges of a one-dimensional topological superconductor, implemented, for instance, using a semiconducting wire placed on top of an s-wave superconductor. The detector makes use of an oscillating electrode, which can be realized using a doubly clamped metallic beam, tunnel coupled to one edge of the topological superconductor. We find that a measurement of the nonlinear differential conductance provides the necessary information to uniquely identify Majorana bound states. [less ▲]

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See detailCharge transfer statistics of a molecular quantum dot with strong electron-phonon interaction
Maier, S.; Schmidt, Thomas UL; Komnik, A.

in Physical Review. B (2011), 83

We analyze the nonequilibrium transport properties of a quantum dot with a harmonic degree of freedom (Holstein phonon) coupled to metallic leads, and derive its full counting statistics. By using the ... [more ▼]

We analyze the nonequilibrium transport properties of a quantum dot with a harmonic degree of freedom (Holstein phonon) coupled to metallic leads, and derive its full counting statistics. By using the Lang-Firsov (polaron) transformation, we construct a diagrammatic scheme to calculate the cumulant generating function. The electron-phonon interaction is taken into account exactly, and the employed approximation represents a summation of a diagram subset with respect to the tunneling amplitude. By comparison to Monte Carlo data, the formalism is shown to capture the basic properties of the strong-coupling regime. [less ▲]

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See detailMolecular structure of the H2O wetting layer on Pt(111)
Standop, Sebastian; Redinger, Alex UL; Morgenstern, Markus et al

in Physical Review. B (2010), 82(16),

The molecular structure of the wetting layer of ice on Pt(111) is resolved using scanning tunneling microscopy. Two structures observed previously by diffraction techniques are imaged for coverages at or ... [more ▼]

The molecular structure of the wetting layer of ice on Pt(111) is resolved using scanning tunneling microscopy. Two structures observed previously by diffraction techniques are imaged for coverages at or close to completion of the wetting layer. At 140 K only a root 37 x root 37R25.3 degrees superstructure can be established while at 130 K also a root 39 x root 39R16.1 degrees superstructure with slightly higher molecular density is formed. In the temperature range under concern the superstructures reversibly transform into each other by slight changes in coverage through adsorption or desorption. The superstructures exhibit a complex pattern of molecules in different geometries. [less ▲]

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See detailSpin-charge separation in one-dimensional fermion systems beyond Luttinger liquid theory
Schmidt, Thomas UL; Imambekov, Adilet; Glazman, Leonid I.

in Physical Review. B (2010), 82

We develop a nonperturbative zero-temperature theory for the dynamic response functions of interacting one-dimensional spin-1/2 fermions. In contrast to the conventional Luttinger liquid theory, we take ... [more ▼]

We develop a nonperturbative zero-temperature theory for the dynamic response functions of interacting one-dimensional spin-1/2 fermions. In contrast to the conventional Luttinger liquid theory, we take into account the nonlinearity of the fermion dispersion exactly. We calculate the power-law singularities of the spectral function and the charge- and spin-density structure factors for arbitrary momenta and interaction strengths. The exponents characterizing the singularities are functions of momenta and differ significantly from the predictions of the linear Luttinger liquid theory. We generalize the notion of the spin-charge separation to the nonlinear spectrum. This generalization leads to phenomenological relations between threshold exponents and the threshold energy. [less ▲]

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See detailSputtering at grazing ion incidence: Influence of adatom islands
Rosandi, Yudi; Redinger, Alex UL; Michely, Thomas et al

in Physical Review. B (2010), 82(12),

When energetic ions impinge at grazing incidence onto an atomically flat terrace, they will not sputter. However, when adatom islands (containing N atoms) are deposited on the surface, they induce ... [more ▼]

When energetic ions impinge at grazing incidence onto an atomically flat terrace, they will not sputter. However, when adatom islands (containing N atoms) are deposited on the surface, they induce sputtering. We investigate this effect for the specific case of 83 degrees-incident 5 keV Ar ions on a Pt (111) surface by means of molecular-dynamics simulation and experiment. We find that-for constant coverage Theta-the sputter yield has a maximum at island sizes of N congruent to 10-20. A detailed picture explaining the decline of the sputter yield toward larger and smaller island sizes is worked out. Our simulation results are compared with dedicated sputtering experiments, in which a coverage 0.09 of Pt adatoms are deposited onto the Pt (111) surface and form islands with a broad distribution around a most probable size of N congruent to 20. [less ▲]

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See detailTransient dynamics of a molecular quantum dot with a vibrational degree of freedom
Riwar, Roman-Pascal; Schmidt, Thomas UL

in Physical Review. B (2009), 80

We investigate the transient effects occurring in a molecular quantum dot described by an Anderson-Holstein Hamiltonian, which is instantly coupled to two fermionic leads biased by a finite voltage. In ... [more ▼]

We investigate the transient effects occurring in a molecular quantum dot described by an Anderson-Holstein Hamiltonian, which is instantly coupled to two fermionic leads biased by a finite voltage. In the limit of weak electron-phonon interaction, we use perturbation theory to determine the time dependence of the dot population and the average current. The limit of strong coupling is accessed by means of a self-consistent time-dependent mean-field approximation. These complementary approaches allow us to investigate the dynamics of the inelastic effects occurring when the applied bias voltage exceeds the phonon frequency and the emergence of bistability. [less ▲]

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See detailTransport in molecular states language: Generalized quantum master equation approach
Esposito, Massimiliano UL; Galperin, Michael

in Physical Review. B (2009), 79(20),

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