References of "Physical Review. B: Condensed Matter and Materials Physics"
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See detailSpin-orbit coupling in quasi-one dimensional Wigner crystals
Kornich, Viktoriia UL; Pedder, Christopher UL; Schmidt, Thomas UL

in Physical Review. B: Condensed Matter and Materials Physics (2016)

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See detailTime-resolved energy dynamics after single electron injection into an interacting helical liquid
Calzona, Alessio UL; Acciai, Matteo; Carrega, Matteo et al

in Physical Review. B: Condensed Matter and Materials Physics (2016), 94(03), 5404

The possibility of injecting a single electron into ballistic conductors is at the basis of the new field of electron quantum optics. Here, we consider a single electron injection into the helical edge ... [more ▼]

The possibility of injecting a single electron into ballistic conductors is at the basis of the new field of electron quantum optics. Here, we consider a single electron injection into the helical edge channels of a topological insulator. Their counterpropagating nature and the unavoidable presence of electron-electron interactions dramatically affect the time evolution of the single wave packet. Modeling the injection process from a mesoscopic capacitor in the presence of nonlocal tunneling, we focus on the time-resolved charge and energy packet dynamics. Both quantities split up into counterpropagating contributions whose profiles are strongly affected by the interaction strength. In addition, stronger signatures are found for the injected energy, which is also affected by the finite width of the tunneling region, in contrast to what happens for the charge. Indeed, the energy flow can be controlled by tuning the injection parameters, and we demonstrate that, in the presence of nonlocal tunneling, it is possible to achieve a situation in which charge and energy flow in opposite directions. [less ▲]

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See detailStability of a spin-triplet nematic state near to a quantum critical point
Hannappel, Gregor; Pedder, Christopher UL; Kruger, Frank et al

in Physical Review. B: Condensed Matter and Materials Physics (2016), 93(23), 5105

We analyze a model of itinerant electrons interacting through a quadrupole density-density repulsion in three dimensions. At the mean field level, the interaction drives a continuous Pomeranchuk ... [more ▼]

We analyze a model of itinerant electrons interacting through a quadrupole density-density repulsion in three dimensions. At the mean field level, the interaction drives a continuous Pomeranchuk instability towards d-wave, spin-triplet nematic order, which simultaneously breaks the SU(2) spin-rotation and spatial rotational symmetries. This order results in spin antisymmetric, elliptical deformations of the Fermi surfaces of up and down spins. We show that the effects of quantum fluctuations are similar to those in metallic ferromagnets, rendering the nematic transition first-order at low temperatures. Using the fermionic quantum order-by-disorder approach to self-consistently calculate fluctuations around possible modulated states, we show that the first-order transition is pre-empted by the formation of a nematic state that is intertwined with a helical modulation in spin space. Such a state is closely related to d-wave bond density wave order in square-lattice systems. Moreover, we show that it may coexist with a modulated, p-wave superconducting state. [less ▲]

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See detailPhonon-limited carrier mobility and resistivity from carbon nanotubes to graphene
Li, Jing; Pereira Coutada Miranda, Henrique UL; Niquet, Yann-Michel et al

in Physical Review. B: Condensed Matter and Materials Physics (2015)

Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon ... [more ▼]

Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene and in a wide range of CNTs of different types to address this issue. The theoretical study is based on a tight-binding method and a force-constant model from which all possible electron-phonon couplings are computed. The electrical resistivity of graphene is found in very good agreement with experiments performed at high carrier density. A common methodology is applied to study the transition from one to two dimensions by considering CNTs with diameter up to 16 nm. It is found that the mobility in CNTs of increasing diameter converges to the same value, i.e., the mobility in graphene. This convergence is much faster at high temperature and high carrier density. For small-diameter CNTs, the mobility depends strongly on chirality, diameter, and the existence of a band gap. [less ▲]

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See detailAb initio perspective on the Mollwo-Ivey relation for F centers in alkali halides
Tiwald, Paul; Karsai, Ferenc; Laskowski, Robert et al

in Physical Review. B: Condensed Matter and Materials Physics (2015), 92

We revisit the well-known Mollwo-Ivey relation that describes the ``universal'' dependence of the absorption energies of F-type color centers on the lattice constant a of alkali-halide crystals, E-abs ... [more ▼]

We revisit the well-known Mollwo-Ivey relation that describes the ``universal'' dependence of the absorption energies of F-type color centers on the lattice constant a of alkali-halide crystals, E-abs proportional to a(-n). We perform both state-of-the-art ab initio quantum chemistry and post-DFT calculations of F-center absorption spectra. By ``tuning'' independently the lattice constant and the atomic species we show that the scaling with the lattice constant alone 2 in agreement with the ``particle-in-the-box'' model. Keeping the lattice constant fixed and changing the atomic species enables us to quantify the ion-size effects which are shown to be responsible for the exponent n approximate to 1.8. [less ▲]

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See detailElectronic structure of dye-sensitized TiO 2 clusters from many-body perturbation theory
Marom, Noa; Moussa, Jonathan E.; Ren, Xinguo et al

in Physical Review. B: Condensed Matter and Materials Physics (2011), 84(24),

The development of new types of solar cells is driven by the need for clean and sustainable energy. In this respect dye-sensitized solar cells (DSC) are considered as a promising route for departing from ... [more ▼]

The development of new types of solar cells is driven by the need for clean and sustainable energy. In this respect dye-sensitized solar cells (DSC) are considered as a promising route for departing from the traditional solid state cells. The physical insight provided by computational modeling may help develop improved DSCs. To this end, it is important to obtain an accurate description of the electronic structure, including the fundamental gaps and level alignment at the dye-TiO2 interface. This requires a treatment beyond ground-state density functional theory (DFT). We present a many-body perturbation theory study, within the G(0)W(0) approximation, of two of the crystalline phases of dye-sensitized TiO2 clusters, reported by Benedict and Coppens, [J. Am. Chem. Soc. 132, 2938 (2010)]. We obtain geometries in good agreement with the experiment by using DFT with the Tkatchenko-Scheffler van der Waals correction. We demonstrate that even when DFT gives a good description of the valence spectrum and a qualitatively correct picture of the electronic structure of the dye-TiO2 interface, G(0)W(0) calculations yield more valuable quantitative information regarding the fundamental gaps and level alignment. In addition, we systematically investigate the issues pertaining to G(0)W(0) calculations, namely: (i) convergence with respect to the number of basis functions, (ii) dependence on the mean-field starting point, and (iii) the validity of the assumption that the DFT wave function is a good approximation to the quasiparticle wave function. We show how these issues are manifested for dye molecules and for dye-sensitized TiO2 clusters. [less ▲]

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See detailUnequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system
Tkatchenko, Alexandre UL; Batina, Nikola

in Physical Review. B: Condensed Matter and Materials Physics (2004), 70(19), 1-8

In order to understand the well-ordered adsorbate-substrate systems at atomic level, a method is developed based on the simulation of packing arrangements for layers of unequal spheres, in three ... [more ▼]

In order to understand the well-ordered adsorbate-substrate systems at atomic level, a method is developed based on the simulation of packing arrangements for layers of unequal spheres, in three-dimensional space. The model, based on geometrical principles, is developed for fee structure consisting of two hexagonal ordered layers. During simulation, adsorbate spheres were accommodated in different positions, forming a great variety of structures, in dependence of the intersphere distance of the upper layer spheres. Using the average height of the adsorbate layer on the flat substrate as a determinant parameter, several specific structures have been selected as the most probable: (√3 x √3)R30°, (√7 x √7)R19.1°, and (3 x 3). Indeed, they correspond to typical accommodations of the iodine adatoms on the Pt(111) surface, earlier found in experimental studies, which clearly supports the validity of our model. The model developed in our study could completely and satisfactorily describe the accommodation process of the iodine adlayer on the Pt(111) surface. This methodology could be of great help for interpretation of scanning tunneling microscopy images, better understanding of adlayer structures, and design of adsorbate-substrate systems with exciting properties. [less ▲]

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