相关论文: Phonons and Thermodynamics of LiMPO4 (M=Mn, Fe)

We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…

Li ion diffusion is fundamentally a thermally activated ion hopping process. Recently, soft lattice, anharmonic phonon and paddlewheel mechanism have been proposed to potentially benefit the ion transport, while the understanding of…

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…

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

While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…

We use variable-temperature x-ray thermal diffuse scattering and inelastic scattering to investigate the lattice dynamics in single crystals of multiferroic CaMn7O12 which undergo a series of orbital and magnetic transitions at low…

Beta eucryptite (LiAlSiO4) shows one-dimensional super-ionic conductivity as well as anisotropic thermal expansion behavior. We have performed inelastic neutron scattering measurements in beta eucryptite over 300 to 900 K and calculated the…

We report on investigations of phonons and lithium diffusion in LiAlO$_2$ based on inelastic neutron scattering (INS) measurements of the phonon density of states (DOS) in {\gamma}-LiAlO$_2$ from 473 K to 1073 K, complemented with ab-initio…

The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…

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…

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}$_{\rm MI}$).…

The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…

We report an investigation of the lattice dynamical properties of LiFeAs using inelastic light scattering. Five out of the six expected phonon modes are observed. The temperature evolution of their frequencies and linewidths is in good…

Layered perovskite lithium yttrium titanate ($\rm LiYTiO_4$) has recently emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries; however, its lattice dynamics and thermal transport…

Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…

Although the rutile structure of TiO$_2$ is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly…

Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…

Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…

We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…

We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…