相关论文: Phonon-phonon interactions in transition metals
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic {\alpha}-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…
Recently measured high precision data of fusion excitation function have enabled a detailed study on the effects of nuclear collective excitations on fusion reactions. Using such highly accurate data of the $^{16}$O + $^{144,148}$Sm…
Phonon dispersions generically display non-analytic points, known as Kohn anomalies, due to electron-phonon interactions. We analyze this phenomenon for a zone boundary phonon in undoped graphene. When electron-electron interactions with…
Theoretical positron lifetime values have been calculated systematically for most of the elements of the Periodic Table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the…
Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…
We study the spin-Peierls transition in a Heisenberg spin chain coupled to optical bond-phonons. Quantum Monte Carlo results for systems with up to N=256 spins show unambiguously that the transition occurs only when the spin-phonon coupling…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
Superconducting quantum point contacts are known to possess two subgap states per each propagating mode. In this note we compute the low-temperature relaxation rate of the upper subgap state into the lower one with the emission of an…
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic…
To investigate the possibility whether electron-phonon coupling can enhance orbital fluctuations in iron-based superconductors, we develop an ab initio method to construct the effective low-energy models including the phonon-related terms.…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…
We theoretically investigate the thermal boundary conductance across metal-nonmetal interfaces in the presence of the electron-phonon coupling not only in metal but also at interface. The thermal energy can be transferred from metal to…
Large-radius excitons in polar crystals are considered. It is shown that translation invariant description of excitons interacting with a phonon field leads to a nonzero contribution of phonons into the exciton ground state energy only in…
Atomic dynamics takes a fundamental part in numbers of physical properties of solids like high-Tc superconductivity, semiconducting transports, and thermoelectricity. Perovskite CH3NH3PbI3 exhibits outstanding photovoltaic performances, but…
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed…
The mechanism behind fast intersystem crossing in transition-metal complexes is shown to be a result of the dephasing of the photoexcited state to the phonon continuum of a different state with a significantly different transition…
Using Raman spectroscopy and transport measurements we investigate thin epitaxial films of Y{1-x}(Pr,Ca)xBa2Cu3O{6+y}. We explore the electronic Raman responses obtained after subtraction of phononic excitations, and the 2Delta peaks that…
We show that the coupling to vibrational degrees of freedom can drive a semimetal excitonic-insulator quantum phase transition in an one-dimensional two-band f-c electron system at zero temperature. The insulating state typifies an…