Related papers: Simulating the anharmonic phonon spectrum in criti…
The self-consisted harmonic approximation (SCHA) allows the computation of free energy of anharmonic crystals considering both quantum and thermal fluctuations. Recently, a stochastic implementation of the SCHA has been developed, tailored…
Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…
We consider a d-dimensional crystal with an arbitrary harmonic interaction and an anharmonic on-site potential, with stochastic Langevin heat bath at each site. We develop an integral formalism for the correlation functions that is suitable…
Thermal transport in crystals is influenced by chemistry, boundaries, and nanostructure. The anharmonic phonon band structure extracted from molecular-dynamics simulations provides an illuminating view of both the type and extent of…
The optical reflectivity of Pb$_{0.865}$Sn$_{0.135}$Se and Pb$_{0.75}$Sn$_{0.25}$Se solid solutions was measured in the THz spectral region energetically corresponding to bulk optical phonon excitations and in the temperature range from 40…
Thermal resonance, in which the temperature amplitude attains a maximum value (peak) in response to an external exciting frequency source, is a phenomenon pertinent to the presence of underdamped thermal oscillations and explicit…
Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…
The impact of lattice type, period, porosity and thickness of two-dimensional silicon phononic crystals on the reduction of thermal conductance by coherent modification of phonon dispersion is investigated using the theory of elasticity and…
The operating frequency range of passive topological phononic crystals is generally fixed and narrow, limiting their practical applications. To overcome this difficulty, here we design and investigate a one-dimensional soft dielectric…
A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
We develop an approximate theory of phonon-induced topological insulation in Dirac materials. In the weak coupling regime, long wavelength phonons may favor topological phases in Dirac insulators with direct and narrow bandgaps. This…
The sequence of phase transitions in PbHf0.83Sn0.17O3 has been studied by THz, far infrared and Raman spectroscopies, revealing the complementary behaviour of both, polar and non-polar phonons and their impact on the transition lattice…
The electron-phonon coupling (EPC) is a ubiquitous interaction in condensed systems and plays a vital role in shaping the electronic properties of materials. Yet, achieving coherent manipulation of electron-phonon coupling has posed a…
Recently published discoveries of acoustic and optical mode inversion in the phonon spectrum of certain metals became the first realistic example of non-interacting topological bosonic excitations in existing materials. However, the…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
Metallic nano-structures characterised by multiple geometric length scales support low-frequency surface-plasmon modes, which enable strong light localization and field enhancement. We suggest studying such configurations using singular…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
We have developed a computational code, DynaPhoPy, that allow us to extract the microscopic anharmonic phonon properties from molecular dynamics (MD) simulations using the normal-mode-decomposition technique as presented by Sun et al. [T.…
Anharmonic effects are widely believed to be the primary cause of the overestimation of superconducting transition temperatures of yttrium hydrides YH$_6$ and YH$_9$ in theoretical predictions. However, prior studies indicate that…