Exceptionally large room-temperature ferroelectric polarization in the novel PbNiO3 multiferroic oxide

We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c crystal structure. We find this compound electrically polarized, with a very large electric polarization of about 100 (\muC/cm)^2, thus even exceeding the polarization of well-known BiFeO3. PbNiO3 is a proper ferroelectric, with polarization driven by large Pb-O polar displacements along the [111] direction. Contrarily to naive expectations, a definite ionic charge of 4+ for Pb ion can not be assigned, and in fact the large Pb 6s-O 2p hybridization drives the ferroelectric distortion through a lone-pair mechanism similar to that of other Pb- and Bi-based multiferroic

Rock-salt SnS and SnSe: Native Topological Crystalline Insulators

Unlike time-reversal topological insulators, surface metallic states with Dirac cone dispersion in the recently discovered topological crystalline insulators (TCIs) are protected by crystal symmetry. To date, TCI behaviors have been observed in SnTe and the related alloys Pb$_{1-x}$Sn$_{x}$Se/Te, which incorporate heavy elements with large spin-orbit coupling (SOC). Here, by combining first-principles and {\it ab initio} tight-binding calculations, we report the formation of a TCI in the relatively lighter rock-salt SnS and SnSe. This TCI is characterized by an even number of Dirac cones at the high-symmetry (001), (110) and (111) surfaces, which are protected by the reflection symmetry with respect to the ($\bar{1}$10) mirror plane. We find that both SnS and SnSe have an intrinsically inverted band structure and the SOC is necessary only to open the bulk band gap. The bulk band gap evolution upon volume expansion reveals a topological transition from an ambient pressure TCI to a topologically trivial insulator. Our results indicate that the SOC alone is not sufficient to drive the topological transition.Comment: 5 pages, 5 figure

Structural and vibrational properties of two-dimensional MnxOy\rm Mn_xO_y nanolayers on Pd(100)

Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the multitude of phases experimentally observed we focus our attention on four structures which can be classified into two distinct regimes, characterized by different building blocks. Two oxygen-rich phases are described in terms of MnO(111)-like O-Mn-O trilayers, whereas the other two have a lower oxygen content and are based on a MnO(100)-like monolayer structure. The excellent agreement between calculated and experimental scanning tunneling microscopy images and vibrational electron energy loss spectra allows for a detailed atomic description of the explored models.Comment: 14 pages, 11 figure

Scattering on two Aharonov-Bohm vortices with opposite fluxes

The scattering of an incident plane wave on two Aharonov-Bohm vortices with opposite fluxes is considered in detail. The presence of the vortices imposes non-trivial boundary conditions for the partial waves on a cut joining the two vortices. These conditions result in an infinite system of equations for scattering amplitudes between incoming and outgoing partial waves, which can be solved numerically. The main focus of the paper is the analytic determination of the scattering amplitude in two limits, the small flux limit and the limit of small vortex separation. In the latter limit the dominant contribution comes from the S-wave amplitude. Calculating it, however, still requires solving an infinite system of equations, which is achieved by the Riemann-Hilbert method. The results agree well with the numerical calculations

Diagrammatic Monte Carlo study of the Fr\"ohlich polaron dispersion in 2D and 3D

We present results for the solution of the large polaron Fr\"ohlich Hamiltonian in 3-dimensions (3D) and 2-dimensions (2D) obtained via the Diagrammatic Monte Carlo (DMC) method. Our implementation is based on the approach by Mishchenko [A.S. Mishchenko et al., Phys. Rev. B 62, 6317 (2000)]. Polaron ground state energies and effective polaron masses are successfully benchmarked with data obtained using Feynman's path integral formalism. By comparing 3D and 2D data, we verify the analytically exact scaling relations for energies and effective masses from 3D$\to$2D, which provides a stringent test for the quality of DMC predictions. The accuracy of our results is further proven by providing values for the exactly known coefficients in weak- and strong coupling expansions. Moreover, we compute polaron dispersion curves which are validated with analytically known lower and upper limits in the small coupling regime and verify the first order expansion results for larger couplings, thus disproving previous critiques on the apparent incompatibility of DMC with analytical results and furnishing useful reference for a wide range of coupling strengths

Polymeric forms of carbon in dense lithium carbide

The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical, electrical and mechanical properties. Although various allotropes of carbon (e.g., diamond, nanotubes, graphene, etc.) are among the best known materials, it remains challenging to stabilize carbon in the one-dimensional form because of the difficulty to suitably saturate the dangling bonds of carbon. Here, we show through first-principles calculations that ordered polymeric carbon chains can be stabilized in solid Li$_2$C$_2$ under moderate pressure. This pressure-induced phase (above 5 GPa) consists of parallel arrays of twofold zigzag carbon chains embedded in lithium cages, which display a metallic character due to the formation of partially occupied carbon lone-pair states in \emph{sp}$^2$-like hybrids. It is found that this phase remains the most favorable one in a wide range of pressure. At extreme pressure (larger the 215 GPa) a structural and electronic phase transition towards an insulating single-bonded threefold-coordinated carbon network is predicted.Comment: 10 pages, 6 figure

Reversed anisotropies and thermal contraction of FCC (110) surfaces

The observed anisotropies of surface vibrations for unreconstructed FCC metal (110) surfaces are often reversed from the "common sense" expectation. The source of these reversals is investigated by performing ab initio density functional theory calculations to obtain the surface force constant tensors for Ag(110), Cu(110) and Al(110). The most striking result is a large enhancement in the coupling between the first and third layers of the relaxed surface, which strongly reduces the amplitude of out-of-plane vibrations of atoms in the first layer. This also provides a simple explanation for the thermal contraction of interlayer distances. Both the anisotropies and the thermal contraction arise primarily as a result of the bond topology, with all three (110) surfaces showing similar behavior.Comment: 13 pages, in revtex format, plus 1 postscript figur

A new correlator in quantum spin chains

We propose a new correlator in one-dimensional quantum spin chains, the $s-$Emptiness Formation Probability ($s-$EFP). This is a natural generalization of the Emptiness Formation Probability (EFP), which is the probability that the first $n$ spins of the chain are all aligned downwards. In the $s-$EFP we let the spins in question be separated by $s$ sites. The usual EFP corresponds to the special case when $s=1$, and taking $s>1$ allows us to quantify non-local correlations. We express the $s-$EFP for the anisotropic XY model in a transverse magnetic field, a system with both critical and non-critical regimes, in terms of a Toeplitz determinant. For the isotropic XY model we find that the magnetic field induces an interesting length scale.Comment: 6 pages, 1 figur

Bifurcations of discrete breathers in a diatomic Fermi-Pasta-Ulam chain

Discrete breathers are time-periodic, spatially localized solutions of the equations of motion for a system of classical degrees of freedom interacting on a lattice. Such solutions are investigated for a diatomic Fermi-Pasta-Ulam chain, i. e., a chain of alternate heavy and light masses coupled by anharmonic forces. For hard interaction potentials, discrete breathers in this model are known to exist either as ``optic breathers'' with frequencies above the optic band, or as ``acoustic breathers'' with frequencies in the gap between the acoustic and the optic band. In this paper, bifurcations between different types of discrete breathers are found numerically, with the mass ratio m and the breather frequency omega as bifurcation parameters. We identify a period tripling bifurcation around optic breathers, which leads to new breather solutions with frequencies in the gap, and a second local bifurcation around acoustic breathers. These results provide new breather solutions of the FPU system which interpolate between the classical acoustic and optic modes. The two bifurcation lines originate from a particular ``corner'' in parameter space (omega,m). As parameters lie near this corner, we prove by means of a center manifold reduction that small amplitude solutions can be described by a four-dimensional reversible map. This allows us to derive formally a continuum limit differential equation which characterizes at leading order the numerically observed bifurcations.Comment: 30 pages, 10 figure