Related papers: Lattice dynamics for isochorically heated metals: …
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interaction mechanisms produce strong collision rates in the normal…
Although the effects of the electronic excitations during high-energy radiation damage processes are not currently understood, it is shown that their role in the interaction of radiation with matter is important. We perform molecular…
The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Historically, the soft mode theory of ferroelectric phase transitions has been developed for the high-temperature (paraelectric) phase, where the phonon mode softens upon decreasing the temperature. In the low-temperature ferroelectric…
We employ time-resolved resonant x-ray diffraction to study the melting of charge order and the associated insulator-metal transition in the doped manganite Pr$_{0.5}$Ca$_{0.5}$MnO$_3$ after resonant excitation of a high-frequency…
Polarized Raman-scattering spectra of superconducting, single-crystalline FeSe evidence pronounced phonon anomalies with temperature reduction. A large 6.5% hardening of the B_1g(Fe) phonon mode is attributed to the suppression of local…
In this paper, we investigate the electronic band structure, lattice dynamics and electron-phonon interaction in $\delta$-NbN, $\varepsilon$-NbN and WC-NbN by performing systematic ab initio calculations based on DFT-GGA. The calculated…
We use our recently proposed microscopic modeling in the framework of linear response theory to investigate the complete phonon dispersion, the phonon density of states, certain phonon-induced electronic charge distributions and charge…
By applying an unrestricted Hartree-Fock and a Random Phase approximations to a multiband Peierls-Hubbard Hamiltonian, we study the phonon mode structure in models of transition metal oxides in the presence of intrinsic nanoscale…
Defects formed under irradiation in the bulk act as additional pinning centers resulting in the well-known effect of radiation-induced hardening. On the other hand, there is a poorly understood but well-established effect of instant and…
Phonon dispersion in a two-dimensional electron-lattice system described by a two-dimensional square-lattice version of Su-Schrieffer-Heeger's model and having the half-filled electronic band is studied theoretically at temperatures higher…
We employ the diagrammatic Monte Carlo method with a lattice path-integral formulation for both electron and phonon degrees of freedom to investigate the formation and properties of bond polarons and bipolarons on a two-dimensional…
We present several results related to the instability of MoC and MoN in the B1 (sodium chloride) structure. These compounds were proposed as potential superconductors with moderately high transition temperatures. We show that the elastic…
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…
First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement…
Electronic structure and electron correlations of the Hubbard model on the Beta-Mn lattice have been investigated on the basis of the momentum dependent local ansatz wavefunction method. It is found that the electrons on the Beta-Mn lattice…
Phonons play a key role in the physical properties of materials, and have long been a topic of study in physics. While the effects of phonons had historically been considered to be a hindrance, modern research has shown that phonons can be…
It has been puzzling that the Raman optical modes shift to lower frequency (or termed as optical mode softening) associated with creation of Raman acoustic modes that shift to higher energy (or called as acoustic hardening) upon nanosolid…
Weak localization has a strong influence on both the normal and superconducting properties of metals. In particular, since weak localization leads to the decoupling of electrons and phonons, the temperature dependence of resistance…