Related papers: Orientational Defects in Ice Ih: An Interpretation…
We report the optical and dielectric properties in hafnium (Hf)-doped lithium niobate (LN) crystals. We investigated samples of congruent composition with various doping concentration varying from 0 to 8 mol%. The clamped and unclamped…
Ion conduction in noncrystals (glasses, polymers, etc) has a number of properties in common. In fact, from a purely phenomenological point of view, these properties are even more widely observed: ion conduction behaves much like electronic…
We carry out temperature-dependent scanning tunneling microscopy (STM) studies of the charge density wave (CDW) compound ZrTe$_3$ which is intentionally doped with Hf. Previous bulk studies tie Hf doping to an enhancement of the CDW…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
The finite-temperature transport properties of FeRh compounds are investigated by first-principles Density Functional Theory-based calculations. The focus is on the behavior of the longitudinal resistivity with rising temperature, which…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{ab initio} density functional theory calculations. We show…
Residual entropy of ice systems has long been a significant and intriguing issue in condensed matter physics and statistical mechanics. The exact solutions for the residual entropy of realistic three-dimensional ice systems remain unknown.…
The doping and temperature dependent conductivity of electron-doped cuprates is analysed. The variation of kinetic energy with doping is shown to imply that the materials are approximately as strongly correlated as the hole-doped materials.…
The low-temperature behavior of the Casimir-Polder free energy and entropy for an atom near a dielectric plate are found on the basis of the Lifshitz theory. The obtained results are shown to be thermodynamically consistent if the dc…
We report electrical conductivity $\sigma$ measurements on a range of two-dimensional electron gases (2DEGs) of varying linear extent. Intriguingly, at low temperatures ($T$) and low carrier density ($n_{\mathrm{s}}$) we find the behavior…
Temperature dependent transport of disordered electronic systems is examined in the presence of strong correlations. In contrast to what is assumed in Fermi liquid approaches, finite temperature behavior in this regime proves largely…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
Deviation from perfect conical dispersion in Dirac materials, such as the presence of mass or tilting, enhances control and directionality of electronic transport. To identify these signatures, we analyze the thermal derivative spectra of…
The promise enabled by BAs high thermal conductivity in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the thermal…
The electrical resistivity, thermoelectric power and electronic thermal conductivity of simple (isotropic) metals are studied in a uniform way. Starting from results of a variational solution of the Boltzmann equation, a generalized…
The thermoelectric properties of polythiophene (PT) coupled to the Au (111) electrodes are studied based on density functional theory combined with nonequilibrium Green function formalism. Specially, the effect of Li and Cl adsorbents on…
YTiO3, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to…
Ice shell dynamics are an important control on the habitability of icy ocean worlds. Here we present a systematic study evaluating the effect of temperature-dependent material properties on these dynamics. We review the published thermal…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…