相关论文: First principles thermodynamical modeling of the b…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
We present the full thermoelectric characterization of nanostructured bulk PbTe and PbTe-PbSe samples fabricated from colloidal core-shell nanoparticles followed by spark plasma sintering. An unusually large thermopower is found in both…
The average and local structures of the (PbTe)1-x(PbS)x system of thermoelectric materials has been studied using the Rietveld and atomic pair distribution function (PDF) methods. Samples with 0:25 < x are macroscopically phase separated.…
Lead chalcogenides such as PbS, PbSe, and PbTe are of interest for their exceptional thermoelectric properties and strongly anharmonic lattice dynamics. Although PbTe has received the most attention, PbSe has a lower thermal conductivity…
Metals, such as tin, antimony, and lead (Pb) have garnered renewed attention for their potential use as alloyant-negative electrode materials in sodium (Na)-ion batteries (NIBs). Despite Pb's toxicity and its high molecular weight, lead is…
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength) often…
During the past five years the low temperature heat capacity of simple semiconductors and insulators has received renewed attention. Of particular interest has been its dependence on isotopic masses and the effect of spin- orbit coupling in…
LaOBiPbS$_3$ is a kind of pnictogen-dichalcogenide layered compounds, which have recently been experimentally investigated as thermoelectric materials owing to their low thermal conductivity and high controllability of constituent elements.…
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy…
We calculate the thermal conductivity of PbTe and PbS with seven different types of nanoprecipitates using an ab-initio-based Boltzmann transport approach. We find that precipitates with realistic size distributions can reduce the thermal…
Colloidal two-dimensional lead chalcogenide nanocrystals represent an intriguing new class of materials that push the boundaries of quantum confinement by combining a crystal thickness down to the monolayer with confinement in the lateral…
Very recently, first-principle technique of full-potential linearized augmented plane-wave method, by using for exchange-correlation potential the generalized gradient approximation (GGA), was employed for the study of the lead chalcogenide…
We use numerical linked cluster expansions to study thermodynamic properties of the two-dimensional spin-1/2 Ising, XY, and Heisenberg models with bimodal random-bond disorder on the square and honeycomb lattices. In all cases, the…
Nanoscale multi-phase microstructures observed in multi-principal element alloys (MPEAs) such as $\rm AlMo_{0.5}NbTa_{0.5}TiZr$, $\rm Al_{0.5}NbTa_{0.8}Ti_{1.5}V_{0.2}Zr$, $\rm TiZrNbTa$, $\rm AlCoCrFeNi$ and $\rm…
Lead and tin-based chalcogenide semiconductors like PbTe or SnSe have long been known to exhibit an unusually low thermal conductivity that makes them very attractive thermoelectric materials. An apparently unrelated fact is that the…
We present a colloidal synthesis strategy for lead halide nanosheets with a thickness of far below 100 nm. Due to the layered structure and the synthesis parameters the crystals of PbI2 are initially composed of many polytypes. We propose a…
This study investigates the thermodynamic properties of face-centered cubic lead (fcc-Pb) using ab-initio methods within the quasi-harmonic approximation (QHA), examining the influence of spin-orbit coupling (SOC) and the…
Using first principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable…
We report on first principles calculations of superconductivity in a single layer of lead on a silicon substrate including a full treatment of phononic and RPA screened coulomb interactions within the parameter free framework of Density…
Prior experimental studies showed that nanowires are promising structures for improving the thermoelectric performance of practical thermoelectric materials due to the strongly induced phonon-boundary scattering. However, few studies…