Related papers: A calculation method to estimate thermal conductiv…
Nanostructuring on length scales corresponding to phonon mean free paths provides control over heat flow in semiconductors and makes it possible to engineer their thermal properties. However, the influence of boundaries limits the validity…
The increasing demand for renewable energy and shortage of resources in today's world has been stimulating researchers to explore means for the extraction of energy from wasted heat sources. Thermoelectric materials can convert thermal…
Materials based on cubic tetrahedrites (Cu$_{12}$Sb$_{4}$S$_{13}$) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity…
In this work, we investigate dielectric materials for thermoreflectance-based thermal sensing by extracting key optical parameters using temperature-dependent spectroscopic ellipsometry in the mid-infrared regime. Leveraging optical phonon…
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 half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. This is because it has various electronic structures, such as semi-metals,…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
Additive manufacturing holds more potential to enable the development of ceramic-based components. Ceramics offer high resistance to heat, high fracture toughness, and are extremely corrosion resistant. Thus, ceramics are widely used in…
We consider a short-range deformation potential scattering model of electron-acoustic phonon interaction to calculate the resistivity of an ideal metal as a function of temperature (T) and electron density (n). We consider both 3D metals…
SrPt3P has recently been reported to exhibit superconductivity with Tc = 8.4 K. To explore its superconducting mechanism, we have performed electron and phonon band calculations based on the density functional theory, and found that the…
When an ideal insulator is cooled, four regimes of thermal conductivity are expected to emerge one after another. Two of these, the Ziman and the Poiseuille, are hydrodynamic regimes in which collision among phonons are mostly Normal. It…
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio}…
Damping of phonon momentum suppresses the lattice thermal conductivity (kl) through low energy acoustic-optical phonon interactions. We studied the thermal transport properties and underlying mechanism of phonon interactions in the large…
Nano-engineering crystalline materials can be used to tailor their thermal properties. By adding new nanoscale phonon scattering centers and controlling their size, one can effectively decrease the phonon mean free path and hence the…
Thermal boundary resistance is a critical quantity that controls heat transfer at the nanoscale, which is primarily related to interfacial phonon scattering. Here, we combine lattice dynamics calculations and inputs from first principles ab…
We present the ab initio supported discovery of two new Pu based intermetallic compounds, PuNiSn and PuPtSn. Using density functional theory, the formation energies within the relevant ternary phase diagrams were calculated to predict the…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Recently superconductivity has been discovered at around 200~K in a hydrogen sulfide system and around 260~K in a lanthanum hydride system, both under pressures of about 200 GPa. These record-breaking transition temperatures bring within…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…