Related papers: Fast ion diffusion, superionic conductivity and ph…
$\delta$-Bi$_2$O$_3$ is one of the fastest known solid oxide ion conductors owing to its intrinsically defective fluorite-like structure with 25\% vacant sites in the O sub-lattice. Numerous diffraction measurements and molecular dynamics…
Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
The competition between collective quantum phases in materials with strongly correlated electrons depends sensitively on the dimensionality of the electron system, which is difficult to control by standard solid-state chemistry. We have…
The known data on the heat capacity of magnetite (Fe3O4), hematite (Fe2O3) and iron (Fe) at different temperatures are approximated by formulas containing phase transition temperatures as varying parameters. This allows to take into account…
Inelastic neutron scattering measurements are presented which show the abrupt development of new oxygen lattice vibrations near the doping-induced metal-insulator transition in La(2-x)Sr(x)CuO(4). A direct correlation is established between…
Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high…
The rich phase diagram of bulk Pr$_{1-x}$Ca$_{x}$MnO$_3$ resulting in a high tunability of physical properties gave rise to various studies related to fundamental research as well as prospective applications of the material. Importantly, as…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The lattice dynamics of LaFeAsO_{1-x}F_{x} (x=0, 0.1) and PrFeAsO_{1-y} (y~0.1) are investigated using inelastic x-ray scattering and ab-initio calculation. Measurements of powder samples provide an approximation to the phonon DOS, while…
In this paper we describe a version of London Langevin molecular dynamics simulations that allows for investigations of the vortex lattice melting transition in the highly anisotropic high-temperature superconductor material…
We describe the nonzero temperature (T), low frequency (\omega) dynamics of the order parameter near quantum critical points in two spatial dimensions (d), with a special focus on the regime \hbar\omega << k_B T. For the case of a…
The properties of ultrathin films have been studied within the framework of Ising model and the method of random-field interactions. It is shown that the Curie temperature is inversely proportional to the number of layers. Critical exponent…
Ultrafast laser excitation of a metal causes correlated, highly nonequilibrium dynamics of electronic and ionic degrees of freedom, which are however only poorly captured by the widely-used two-temperature model. Here we develop an…
Light-manipulation of correlated electronic phases in solids offers the tantalizing prospect of realizing electronic devices operating at the ultrafast time-scale. In this context, the experimental realization of non-equilibrium transitions…
There has been a surge of experimental effort recently in cooling trapped fermionic atoms to quantum degeneracy. By varying an external magnetic field, interactions between atoms can be made arbitrarily strong. When the S wave scattering…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
${\beta}$- Eucryptite (LiAlSiO4) is a potential electrolyte for Li- ion battery due to its high Li- ion conductivity and very small volume thermal expansion coefficient. We have performed ab-initio molecular dynamics simulations of $\beta$-…
We report extensive lattice dynamical calculations of the newly discovered infinite-layer iron oxides SrFeO2 and CaFeO2. For SrFeO2, the parameters of the interatomic potential have been determined to reproduce the zone-centre phonon…