Related papers: Extended Debye Model for Molecular Magnets
In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…
We study the Debye mass, $m_D$, and the topological susceptibility, $\chi$, at high temperatures in non-abelian gauge theory. Both exhibit, at some order in the perturbation expansion, infrared sensitivity. As a result, a perturbative…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The present state of development of a series of industrial superconductors is reviewed in consideration of their future applications in high field accelerator magnets, with particular attention on the material aspect. The discussion is…
MD simulations of the non-equilibrium melting of aluminum are performed both with and without accounting of the electronic subsystem. A continuum model of melting is purposed basing on the obtained MD results, in which the current phase…
Two-dimensional materials are of interest for their exotic properties, for example, superconductivity, and highly tunability. Focusing on phonon-mediating superconductivity, one would propose to promote critical temperature by substituting…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
We investigated the temperature-dependent optical conductivity of NaV2O5 in the energy range 4 meV-4 eV. The intensities and the polarization dependence of the detected electronic excitations give a direct indication for a broken-parity…
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
The two-band model possessing metal and semiconductor properties is offered. This model may explain the appearance of temperature maximum of the electrical resistance at the proper relationships between the parameters of the theory. The…
Modulated phases occur in numerous functional materials like giant ferroelectrics and magnetic shape memory alloys. To understand the origin of these phases, we review and generalize the concept of adaptive martensite. As a starting point,…
In this article, a few problems related to multiscale modelling of magnetic materials at finite temperatures and possible ways of solving these problems are discussed. The discussion is mainly centred around two established multiscale…
We report the far-infrared spectra of the molecular nanomagnet Mn_12-acetate (Mn_12) as a function of temperature (5-300 K) and magnetic field (0-17 T). The large number of observed vibrational modes is related to the low symmetry of the…
Deriving analytical expressions of dielectric permittivities is required for numerical and physical modeling of optical systems and the soar of non-hermitian photonics motivates their prolongation in the complex plane. Analytical models are…
We present direct observations of acoustic waves in warm dense matter. We analyze wave-number- and energy-resolved x-ray spectra taken from warm dense methane created by laser heating a cryogenic liquid jet. X-ray diffraction and inelastic…
Presented here is a nanowire model, consisting of coupled elastic membranes with the purpose of investigating thermal transport in quasi-one-dimensional quantum systems. The vibrations of each elastic membrane are quantized and the flow of…
Recently, an anisotropic Debye model [Dames et al., Physical Review B 87, 12 (2013)] was proposed for calculations of the interfacial thermal conductance and the minimum thermal conductivity of graphite-like layered materials. Despite…
The curvaton reheating in a tachyonic inflationary universe model with an exponential potential is studied. We have found that the energy density in the kinetic epoch, has a complicated dependencies of the scale factor. For different…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…