Classical and quantum theories of proton disorder in hexagonal water ice

It has been known since the pioneering work of Bernal, Fowler and Pauling that common, hexagonal (Ih) water ice is the archetype of a frustrated material : a proton-bonded network in which protons satisfy strong local constraints - the "ice rules" - but do not order. While this proton disorder is well established, there is now a growing body of evidence that quantum effects may also have a role to play in the physics of ice at low temperatures. In this Article we use a combination of numerical and analytic techniques to explore the nature of proton correlations in both classical and quantum models of ice Ih. In the case of classical ice Ih, we find that the ice rules have two, distinct, consequences for scattering experiments - singular "pinch points", reflecting a zero-divergence condition on the uniform polarization of the crystal, and broad, asymmetric features, coming from its staggered polarisation. In the case of the quantum model, we find that the collective quantum tunnelling of groups of protons can convert states obeying the ice rules into a quantum liquid, whose excitations are birefringent, emergent photons. We make explicit predictions for scattering experiments on both classical and quantum ice Ih, and show how the quantum theory can explain the "wings" of incoherent inelastic scattering observed in recent neutron scattering experiments [Bove et al., Phys. Rev. Lett. 103, 165901 (2009)]. These results raise the intriguing possibility that the protons in ice Ih could form a quantum liquid at low temperatures, in which protons are not merely disordered, but continually fluctuate between different configurations obeying the ice rules.Comment: 33 pages (21 in main text), 13 figures (9 in main text), expanded discussion of experiment with new subsection on thermodynamic

Extended quantum U(1)-liquid phase in a three-dimensional quantum dimer model

Recently, quantum dimer models, in which the system can tunnel between different classical dimer configurations, have attracted a great deal of interest as a paradigm for the study of exotic quantum phases. Much of this excitement has centred on the claim that a certain class of quantum dimer model, defined on a bipartite lattice, can support a quantum U(1)-liquid phase with deconfined fractional excitations in three dimensions. These fractional monomer excitations are quantum analogues of the magnetic monopoles found in spin ice. In this article we use extensive quantum Monte Carlo simulations to establish the ground-state phase diagram of the quantum dimer model on the three-dimensional, bipartite, diamond lattice as a function of the ratio {\mu} of the potential to kinetic energy terms in the Hamiltonian. We find that, for {\mu}_c = 0.75 +/- 0.04, the model undergoes a first-order quantum phase transition from an ordered "R-state" into an extended quantum U(1)-liquid phase, which terminates in a quantum critical "RK point" for {\mu}=1. This confirms the published field-theoretical scenario. We present detailed evidence for the existence of the U(1)-liquid phase, and indirect evidence for the existence of its photon and monopole excitations. We also explore some of the technical ramifications of this analysis, benchmarking quantum Monte Carlo against a variety of exact and perturbative results, comparing different variational wave functions. The ergodicity of the quantum dimer model on a diamond lattice is discussed in detail. These results complete and extend the analysis previously published in [O. Sikora et al., Phys. Rev. Lett. 103, 247001 (2009)].Comment: 19 pages, 25 figures - we added a new figure and updated the manuscrip

Seeing the light : experimental signatures of emergent electromagnetism in a quantum spin ice

The "spin ice" state found in the rare earth pyrochlore magnets Ho2Ti2O7 and Dy2Ti2O7 offers a beautiful realisation of classical magnetostatics, complete with magnetic monopole excitations. It has been suggested that in "quantum spin ice" materials, quantum-mechanical tunnelling between different ice configurations could convert the magnetostatics of spin ice into a quantum spin liquid which realises a fully dynamical, lattice-analogue of quantum electromagnetism. Here we explore how such a state might manifest itself in experiment, within the minimal microscopic model of a such a quantum spin ice. We develop a lattice field theory for this model, and use this to make explicit predictions for the dynamical structure factor which would be observed in neutron scattering experiments on a quantum spin ice. We find that "pinch points", seen in quasi-elastic scattering, which are the signal feature of a classical spin ice, fade away as a quantum ice is cooled to its zero-temperature ground state. We also make explicit predictions for the ghostly, linearly dispersing magnetic excitations which are the "photons" of this emergent electromagnetism. The predictions of this field theory are shown to be in quantitative agreement with Quantum Monte Carlo simulations at zero temperature.Comment: 26 pages, 18 figures, minor revision

Variational Monte Carlo simulations using tensor-product projected states

We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this approach, we apply a projector in the form of a tensor-product operator to an input wave function, such as a Jastrow-type or Hartree-Fock wave function, and optimize the tensor elements via variational Monte Carlo. The entanglement already contained in the input wave function can considerably reduce the bond dimensions compared to the regular tensor-product state representation. In particular, this allows us to also represent states that do not obey the area law of entanglement entropy. In addition, for fermionic systems, the fermion sign structure can be encoded in the input wave function. We show that the optimized states provide good approximations of the ground-state energy and correlation functions in the cases of two-dimensional bosonic and fermonic systems.Comment: 7 pages, 5 figures, published versio

A quantum liquid with deconfined fractional excitations in three dimensions

Excitations which carry "fractional" quantum numbers are known to exist in one dimension in polyacetylene, and in two dimensions, in the fractional quantum Hall effect. Fractional excitations have also been invoked to explain the breakdown of the conventional theory of metals in a wide range of three-dimensional materials. However the existence of fractional excitations in three dimensions remains highly controversial. In this Letter we report direct numerical evidence for the existence of a quantum liquid phase supporting fractional excitations in a concrete, three-dimensional microscopic model - the quantum dimer model on a diamond lattice. We demonstrate explicitly that the energy cost of separating fractional monomer excitations vanishes in this liquid phase, and that its energy spectrum matches that of the Coulomb phase in (3+1) dimensional quantum electrodynamics.Comment: 4 pages, 4 figures; revised version, new figures; accepted for publication in Physical Review Letter

Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces

In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and nanotechnology. As bulk gold crystallizes in the fcc phase, surface effects can play an important role in stabilizing hexagonal gold nanostructures. Here, we investigate several heterostructures with Ge substrates, including the fcc and hcp phases of gold that have been observed experimentally. We determine and discuss their interfacial energies and optimized atomic arrangements, comparing the theory results with available experimental data. Our DFT calculations for the Au-fcc(011)/Ge(001) junction show how the presence of defects in the interface layer can help to stabilize the atomic pattern, consistent with microscopic images. Although the Au-hcp/Ge interface is characterized by a similar interface energy, it reveals large atomic displacements due to significant mismatch. Finally, analyzing the electronic properties, we demonstrate that Au/Ge systems have metallic character, but covalent-like bonding states between interfacial Ge and Au atoms are also present

Origin of monoclinic distortion and its impact on the electronic properties in KO2_2

We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature phase. After calculating phonon dispersion relations in the high-temperature tetragonal $I4/mmm$ structure, we identify a soft phonon mode leading to the monoclinic $C2/c$ symmetry and optimize the crystal geometry resulting from this mode. Thus we reveal a displacive character of the structural transition with the group-subgroup relation between the tetragonal and monoclinic phases. We compare the electronic structure of KO$_2$ with antiferromagnetic spin order in the tetragonal and monoclinic phases. We emphasize that realistic treatment of the electronic structure requires including the local Coulomb interaction $U$ in the valence orbitals of the O$^-_2$ ions. The presence of the `Hubbard' $U$ leads to the gap opening at the Fermi energy in the tetragonal structure without orbital order but with weak spin-orbit interaction. We remark that the gap opening in the tetragonal phase could also be obtained when the orbital order is initiated in the calculations with a realistic value of $U$. Finally, we show that the local Coulomb interactions and the finite lattice distortion, which together lead to the orbital order via the Jahn-Teller effect, are responsible for the enhanced insulating gap in the monoclinic structure.Comment: accepted by Physical Review

Children’s Voices in the Polish Canon Wars: Participatory Research in Action

Despite its rightful concern with childhood as an essentialist cultural construct, the field of children’s literature studies has tended to accept the endemicity of asymmetrical power relations between children and adults. It is only recently, under the influence of children’s rights discourses, that children’s literature scholars have developed concepts reflecting their recognition of more egalitarian relationships between children and adults. This essay is a result of the collaboration between child and adult researchers and represents a scholarly practice based on an intergenerational democratic dialog in which children’s voices are respected for their intrinsic salience. The presence of child researchers in children’s literature studies confirms an important shift currently taking place in our field, providing evidence for the impossibility of regarding children’s literature only as a manifestation of adult power over young generations