相关论文: Ice: a strongly correlated proton system
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, even below this temperature the formation of ice XI is kinetically hindered…
The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical…
The phase diagram of spin-3/2 fermionic cold atoms trapped in a one-dimensional optical lattice is investigated at quarter filling (one atom per site) by means of large-scale numerical simulations. In full agreement with a recent low-energy…
From high precision measurements of the complex dielectric constant of H2O ice, we identify the critical temperatures of the phase transition into and out of ice XI from ice Ih to occur at T_Ih-IX=58.9 K and T_IX-Ih=73.4 K. For D2O,…
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy…
Superionic ices with highly mobile protons within the stable oxygen sub-lattice occupy an important proportion of the phase diagram of ice and widely exist in the interior of icy giants and throughout the universe. Understanding the thermal…
Motivated by recent neutron scattering experiments, we study the ordering of spins in the iron-based superconductors La(O_{1-x}F_x)FeAs, assuming them in proximity to a Mott insulator in the phase diagram. The ground state of the parent…
Ice desorption affects the evolution of the gas-phase chemistry during the protostellar stage, and also determines the chemical composition of comets forming in circumstellar disks. From observations, most volatile species are found in…
Ordinary ice has a proton-disordered phase which is kinetically metastable, unable to reach, spontaneously, the ferroelectric (FE) ground state at low temperature where a residual Pauling entropy persists. Upon light doping with KOH at low…
The protonic conductivity in the hydrogen bonded chains is investigated theoretically in the framework of the two-stage transport model. The strong interactions with optical phonon stretching mode are considered. We obtain the transition…
Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order…
We have investigated the thermally induced proton/deuteron exchange in mixed amorphous H$_2$O:D$_2$O ices by monitoring the change in intensity of characteristic vibrational bending modes of H$_2$O, HDO, and D$_2$O with time and as function…
We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{ab initio} density functional theory calculations. We show…
The physical properties of arbitrary half-integer spins $F = N - 1/2$ fermionic cold atoms trapped in a one-dimensional optical lattice are investigated by means of a low-energy approach. Two different superfluid phases are found for $F \ge…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
Water ice's remarkable properties make it an important material across a range of disciplines. The combination of covalent and hydrogen bonds form a long-range lattice of oxygens, which hosts a disordered yet correlated hydrogen network. We…
While the phase diagrams of the one- and multi-orbital Hubbard model have been well studied, the physics of real Mott insulators is often much richer, material dependent, and poorly understood. In the prototype Mott insulator…
We investigate systems of bosonic particles at zero temperature in triangular and hexagonal optical lattice potentials in the framework of the Bose-Hubbard model. Employing the process-chain approach, we obtain accurate values for the…
A model of two-species bosons moving on the sites of a lattice is studied at nonzero temperature, focusing on magnetic order and superfluid-insulator transitions. Firstly, Landau theory is used to find the general structure of the phase…