相关论文: Lattice dynamics and thermodynamics of bcc vanadiu…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
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…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…
We investigate the equation of state and elastic properties of hcp iron at high pressures and high temperatures using first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. We calculate…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
In the present work, we have performed the phonon dispersion calculations of body-centered cubic Vanadium (V) and Niobium (Nb) with the supercell approach using different supercell size. Using DFT method, the calculated phonon spectra of V…
Vanadium dioxide (VO$_{2}$) undergoes a first-order metal-insulator transition (MIT) upon cooling near room temperature, concomitant with structural change from rutile to monoclinic. Accurate characterization of lattice vibrations is vital…
We report measurement of temperature dependence of phonon spectra in quasi one-dimensional metal cyanides MCN (M=Cu, Ag and Au). Ab initio lattice dynamics calculations have been performed to interpret the phonon-spectra as well as to…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
We investigate the electronic and magnetic properties as well as lattice dynamics and spin-phonon coupling of $\beta$-Na$_{0.33}$V$_2$O$_5$ using temperature-dependent Raman scattering, dc-magnetization and dc-resistivity, x-ray…
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…
The temperature dependence of bottomonium states at temperatures above and below $T_c$ is presented, using non-relativistic dynamics for the bottom quark and full relativistic lattice QCD simulations for two light flavors on a highly…
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}$_{\rm MI}$).…
We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory and temperature-dependent phonon frequencies can be…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
The recently developed self consistent {\it ab initio} lattice dynamical method (SCAILD) has been applied to the high temperature bcc phase of La and Th which are dynamically unstable at low temperatures. The bcc phase of these metals is…