Related papers: Phonon anharmonic frequency shift induced by four-…
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…
We show that a quantum phase transition can occur in a phonon system in the presence of dislocations. Due to the competing nature between the topological protection of the dislocation and anharmonicity, phonons can reach a quantum critical…
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…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
Recent experiments [Schaeffer 2015] have shown that lithium presents an extremely anomalous isotope effect in the 15-25 GPa pressure range. In this article we have calculated the anharmonic phonon dispersion of $\mathrm{^7Li}$ and…
We present neutron inelastic scattering measurements of the low-energy phonons in single crystal BiFeO3. The dispersions of the three acoustic phonon modes (LA along [100], TA1 along [010] and TA2 along [110]) and two low energy optic…
The effect of pressure on optical phonon frequencies of MgB$_2$ has been calculated using the frozen-phonon approach based on a pseudopotential method. Gr\"uneisen parameters of the harmonic mode frequencies are reported for the…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
The partition function of an oscillator disturbed by a set of electron particle paths has been computed by a path integral method which permits to evaluate at any temperature the relevant cumulant terms in the series expansion. The time…
We investigate the temperature dependence of the frequency and linewidth of the triply-degenerate T$_{2g}$ zone-centered optical phonon in flux-grown ceria and hydrothermally-synthesized thoria single crystals from room temperature to 1273…
We investigate three dimensional anharmonic phonons in tetrahedral symmetry and superconductivity mediated by these phonons. Three dimensional anharmonic phonon spectra are calculated directly by solving Schr\"odinger equation and the…
The Raman peak position and linewidth provide insight into phonon anharmonicity and electron-phonon interactions (EPI) in materials. For monolayer graphene, prior first-principles calculations have yielded decreasing linewidth with…
We determine the nature of coupled phonons and magnetic excitations in AlFeO3 using inelastic light scattering from 5 K to 315 K covering a spectral range from 100-2200 cm-1 and complementary first-principles density functional theory-based…
We report the first experiments on the high pressure phonon spectra of transition-metal nitrides HfN, ZrN, and NbN, obtained by Raman scattering measurements. Two pronounced bands, which are related to the acoustic part at low frequency…
A nonperturbative theory of multiphonon anharmonic transitions between energy levels of a local mode is presented. It is shown that the rate of transitions rearranges near the critical level number $n_{cr}$: at smaller $n$ the process slows…
Phonon quasi-particles have been monumental in microscopically understanding thermodynamics and transport properties in condensed matter for decades. Phonons have one-to-one correspondence with harmonic eigenstates and their energies are…
It is a common lore that the amplitude for a scattering process involving one soft Nambu--Goldstone boson should scale like an integer power of the soft momentum. We revisit this expectation by considering the $2 \to 2$ scattering of…
We present the full in-plane phonon dispersion of graphite obtained from inelastic x-ray scattering, including the optical and acoustic branches, as well as the mid-frequency range between the $K$ and $M$ points in the Brillouin zone, where…
We present results from light scattering experiments on tetragonal FeS with the focus placed on lattice dynamics. We identify the Raman active A1g and B1g phonon modes, a second order scattering process involving two acoustic phonons, and…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…