相关论文: Phonons and Lithium diffusion in LiAlO$_2$

We present time-of-flight inelastic neutron scattering measurements of $La_{1.965}Ba_{0.035}CuO_{4}$ (LBCO), a lightly doped member of the high temperature superconducting La-based cuprate family. By using time-of-flight neutron…

We report inelastic light scattering experiments on CaFe_2As_2 in the temperature range of 4 to 290 K. In in-plane polarizations two Raman-active phonon modes are observed at 189 and 211 cm-1, displaying A_1g and B_1g symmetries,…

Using direct atomic simulations, the vibration scattering time scales are characterized, and then the nature and the quantitative weight of thermal excitations are investigated in an example system Li2S from its amorphous solid state to its…

We present temperature dependent inelastic neutron scattering measurments, accompanied byab-initio calculations of phonon spectra and elastic properties as a function of pressure to understand anharmonicity of phonons and to study the…

We analyze the ground states and the elementary collective excitations (phonons) of a class of systems, which form cluster crystals in the absence of attractions. Whereas the regime of moderate-to-high-temperatures in the phase diagram has…

The four A1-TO Gamma phonon frequencies in lithium tantalate are calculated in the frozen-phonon approach from first principles using the full-potential linearized augmented plane wave method. A good agreement with the experimental data…

Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…

The spinel-structured lithium manganese oxide (LiMn$_2$O$_4$) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of…

We use momentum-dependent electron energy-loss spectroscopy in transmission to study collective charge excitations in the layer metal Sr$_2$RuO$_4$. This metal has a transition from a perfect Fermi liquid below $T\approx30\,$K into a…

Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its structural changes following several pressure-induced phase transitions are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics…

Molybdenum based crystals such as Li$_2$MoO$_4$ and CaMoO$_4$ are emerging as leading candidates for next generation experiments searching for neutrino-less double beta decay with cryogenic calorimeters (CUPID, AMoRE). The exquisite energy…

We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…

Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…

We present a Raman scattering study of Ca$_2$RuO$_4$, in which we investigate the temperature-dependence of the lattice dynamics and the electron-phonon interaction below the metal-insulator transition temperature ({\it T}$_{\rm MI}$).…

Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…

We have performed quasielastic neutron scattering (QENS) experiments up to 1243 K and ab-initio molecular dynamics (AIMD) simulations to investigate the Na diffusion in various phases of NaAlSiO4 (NASO), namely, low-carnegieite (L-NASO;…

Inelastic neutron scattering was used to study the Cu-O bond-stretching vibrations in optimally doped La1.85Sr0.15CuO4 (Tc = 35 K) and in two other cuprates showing static stripe order at low temperatures, i.e. La1.48Nd0.4Sr0.12CuO4 and…

We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of states (VDOS) of amorphous alumina (am-Al$_2$O$_3$). In…

Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…

We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO$_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO$_3$. DFT+$U$ optimizations…