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The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…
We investigate the excitation of phonons in photoexcited antimony and demonstrate that the entire electron-lattice interactions, in particular coherent and incoherent electron-phonon coupling, can be probed simultaneously. Using femtosecond…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
We explicitly consider both phonon energy shifts and broadening arising from both cubic and quartic anharmonicities, as well as diagonal/non-diagonal terms of heat flux operators in thermal conductivity. Our findings show that the strong…
The dynamics of quasicrystals is characterized by the existence of phason excitations in addition to the usual phonon modes. In order to investigate their interplay on an elementary level we resort to various one-dimensional model systems.…
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…
Tailored magnon-phonon hybrid systems, where high overtone bulk acoustic resonators couple resonantly to the magnonic mode of a ferromagnetic thin film, are considered optimal for the creation of acoustic phonons with a defined circular…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
The thermodynamic and spectral properties of electrons coupled to quantum phonons are studied within the spinless Holstein model. Using quantum Monte Carlo simulations, we obtain accurate results for the specific heat and the…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling time. It is interoperable with standard ab-initio molecular…
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…
Thermodynamic stability and vibrational anharmonicity of single layer black phosphorene (SLBP) are studied using a spectral energy density (SED) method. Thermal stability of SLBP sheet is analyzed by computing phonon dispersion at 300 K,…
The electron-phonon interaction is of central importance for the electrical and thermal properties of solids, and its influence on superconductivity, colossal magnetoresistance, and other many-body phenomena in correlated-electron materials…
We developed a lattice dynamical theory of an atomically-thin compressional piezoelectric resonator. Acoustic and optical dynamic displacement response functions are derived and account for frequency-dependent electromechanical coupling.…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
Phonons are quasiparticles associated with mechanical vibrations in materials. They are at the root of the propagation of sound and elastic waves, as well as of thermal phenomena, which are pervasive in our everyday life and in many…
Thermoelectric phenomena in magnetic materials present tantalizing possibilities for manipulating spin-information using heat in future 'spin caloritronic' devices. Key to unraveling their underlying physics is to understand spin-lattice…
We solve for the finite temperature collective mode dynamics in the Holstein-double exchange problem, using coupled Langevin equations for the phonon and spin variables. We present results in a strongly anharmonic regime, close to a…