Related papers: Phonons and Anisotropic Thermal Expansion Behaviou…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
We use a combination of variable-temperature / variable-pressure neutron powder diffraction, variable-pressure inelastic neutron scattering, and quantum chemical calculations to interrogate the behaviour of the negative thermal expansion…
As nanostructured devices become prevalent, interfaces often play an important role in thermal transport phenomena. However, interfacial thermal transport remains poorly understood due to complex physics across a wide range of length scales…
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we…
We report a comprehensive Raman study of the phonon behaviour in PdSe$_2$ in the temperature range of 5 K to 300 K. A remarkable change in the Raman spectrum is observed at 120 K: a significant enhancement of the out-of-plane phonon…
Inspired by some recent experiments and numerical works related to nanoresonators, we perform classical molecular dynamics simulations to investigate the thermal expansion and the ability of the device to act as a strain sensor assisted by…
The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe3 and ZrTe3 make them of interest for possible interconnect applications, and it motivates this study of their thermal…
The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer…
The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model,…
We report on extended investigation of the thermal transport and acoustical properties on hard carbon samples obtained by pressurization of C60 fullerene. Structural investigations performed by different techniques on the same samples…
We have fabricated Transition Edge Sensors (TESs) whose thermal characteristics are completely characterised by few-mode ballistic phonon exchange with the heat bath. These TESs have extremely small amorphous SiNx support legs: 0.2 um…
First-principles phonon calculations along with density functional theory (DFT) play an important role to study the dynamical and thermal properties of materials. Here, we investigate the effect of exchange correlation (XC) functionals on…
Hexagonal boron nitride (hBN) and black phosphorus (bP) are crystalline materials that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. The knowledge of the thermal…
Double cation chalcohalide have recently been emerged as the interesting candidates for sustainable energy conversion applications, owing to their intrinsic chemical tunability, suitable band gap, and low thermal conductivity. With this…
The effect of geometrical confinement, atomic position and orientation of Silicon nanowires (SiNWs) on their thermal properties are investigated using the phonon dispersion obtained using a Modified Valence Force Field (MVFF) model. The…
We have carried out an extensive phonon study on multiferroic GaFeO3 to elucidate its dynamical behavior. Inelastic neutron scattering measurements are performed over a wide temperature range, 150 to 1198 K. First principles lattice…
It has recently been demonstrated that dynamical magnetic correlations measured by neutron scattering in iron chalcogenides can be described with models of short-range correlations characterized by particular {choices of four-spin…
We report an investigation of the lattice dynamical properties in a range of Fe$_{1+y}$Te$_{1-x}$Se$_{x}$ compounds, with special emphasis on the c-axis polarized vibration of Fe with B$_{1g}$ symmetry, a Raman active mode common to all…
The class of layered 3D-topological insulators have shown intriguingly anomalous temperature dependence in their thermal expansion coefficients. It was proposed that stacking faults are the origin of the observed anomalous thermal…
In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN,…