Related papers: First principles phonon calculations in materials …
We introduce an effective point-particle action for generic particles living in a zero-temperature superfluid. This action describes the motion of the particles in the medium at equilibrium as well as their couplings to sound waves and…
We have calculated the implicit shift for various modes of frequency in a pure graphene sheet. Thermal expansion and Gr\"uneisen parameter which are required for implicit shift calculation have already been studied and reported. For this…
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…
Magnetic molecules have played a central role in the development of magnetism and coordination chemistry and their study keeps leading innovation in cutting-edge scientific fields such as magnetic resonance, magnetism, spintronics, and…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
In materials science and engineering, one is typically searching for materials that exhibit exceptional performance for a certain function, and the number of these materials is extremely small. Thus, statistically speaking, we are…
The electron and phonon temperature distribution function are calculated in semiconductors. We solved the coupled one-dimensional heat-diffussion equations in the linear approximation in which the physical parameters on the sample are…
Searches for new physics in high-energy physics (HEP) experiments commonly rely on interactions with materials. A burgeoning direction is the accurate calculation and design of materials for HEP applications. In this Snowmass contribution,…
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are…
Previous researches only reported very small interfacial thermal resistances at room temperature due to limitations in sample combinations and methods. Taking cognizance of the importance of mismatched phonon structures, we report values up…
We introduce the logic FOCN(P) which extends first-order logic by counting and by numerical predicates from a set P, and which can be viewed as a natural generalisation of various counting logics that have been studied in the literature. We…
This paper makes the case for using Shapley value to quantify the importance of random input variables to a function. Alternatives based on the ANOVA decomposition can run into conceptual and computational problems when the input variables…
We propose a first principle computation of the equilibrium thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
Recently, there have been increasing interests in phonon thermal transport in low dimensional materials, due to the crucial importance for dissipating and managing heat in micro and nano electronic devices. Significant progresses have been…
Thermoelectric properties of a two-level molecule attached to the metallic electrodes are analyzed using the equation of motion technique within the Green function formalism. Results show that the electrical conductance is strongly…
Modulation of probe signal in pump-probe measurements of coherent phonons in dielectrics, with and without spectral resolution, are investigated theoretically taking diamond as an example. Analytical investigation as well as…
Fundamental physical constants play important role in modern physics. Studies of their variation can open an interface to new physics. An overview of different approaches to a search for such variations is presented as well as possible…
Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its…
For all applications of plasmonics to technology it is required to tailor the resonance to the optical system in question. This chapter gives an understanding of the design considerations for nanoparticles needed to tune the resonance.…