Related papers: Negative thermal expansion in CdSe quasi-two-dimen…

Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher temperatures. Here the NTE effect in ScF3 is studied in the…

An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…

We propose the realization of capacitive temperature sensors based on the concept of displacement amplification. Our design features two high coefficient of thermal expansion (CTE) metallic layers separated by a low-CTE dielectric layer;…

In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap $E_{g}$ of $\sim$0.54 eV.…

While most solids expand when heated, some materials show the opposite behavior: negative thermal expansion (NTE). In polymers and biomolecules, NTE originates from the entropic elasticity of an ideal, freely-jointed chain. The origin of…

There is a growing momentum in recent thermoelectric materials research for flexible materials which enhance power output and efficiency at human wearable temperatures. In our previous work, we established the method to improve…

Based on the concept of band bending at metal/semiconductor interfaces as an energy filter for electrons, we present a theory for the enhancement of the thermoelectric properties of semiconductor materials with metallic nanoinclusions. We…

We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…

Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge…

Bias-induced light emission and thermal radiation from conducting channels of carbon nanotubes (CNTs) with defects are studied theoretically within the framework of nonequilibrium Green's function method based on a tight-binding model.…

We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…

Graded composition CdxZn1-xTe films were prepared by growing several alternate layers of CdTe and ZnTe by the Isothermal Close Space Sublimation technique. The thickness of both kinds of layers was modified along the structure to produce an…

Materials with negative thermal expansion (NTE), which contract upon heating, are of great interest both technically and fundamentally. Here, we report giant NTE covering room temperature in mechanically milled antiperovksite GaNxMn3…

Colloidal semiconductor nanoplatelets exhibit quantum size effects due to their thickness of only few monolayers, together with strong optical band-edge transitions facilitated by large lateral extensions. In this article we demonstrate…

Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and Van der Waals forces for polymer-nanotube interfaces are used to invetigate the thermal expansion and diffusion characteristics of…

Various double beta decay modes of Cd, Zn and Te isotopes are explored with the help of CdTe and CdZnTe semiconductor detectors. The data set is splitted in an energy range below 1 MeV having a statistics of 134.5 g$\cdot$d and one above 1…

We use first-principles theory to show that the ingredients assumed to be essential to the occurrence of negative thermal expansion (NTE) -- rigid unit phonon modes with negative Gr\"{u}neisen parameters -- are neither sufficient nor…

We measure the conductivity spectra of thin films comprising bundled single-walled carbon nanotubes (CNTs) of different average lengths in the frequency range 0.3-1000 THz and temperature interval 10-530 K. The observed temperature-induced…

Recent reported very high thermal conductivities in the cubic boron arsenide (BAs) and boron phosphide (BP) crystals could potentially provide a revolutionary solution in the thermal management of high power density devices. To fully…

The optically dark states play an important role in the electronic and optical properties of monolayers (MLs) of semiconducting transition metal dichalcogenides. The effect of temperature on the in-plane-field activation of the neutral and…