相关论文: First-principles Study of Metallic-atom Diffusion …

Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…

We report high-resolution neutron powder diffraction on Sr0.61Ba0.39Nb2O6, SBN61, in the temperature range 15-500 K. The results indicate that the low-temperature anomalies (T<100K) observed in the dielectric dispersion are due to small…

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…

Largely motivated by a number of applications, the dispersion ($C_3$) coefficients for the interaction of a Cs atom with different material media such as Au (metal), Si (semiconductor) and various dielectric surfaces like SiO$_2$,…

Thermoelectric devices can directly convert waste heat into electricity, which makes them an important clean energy technology. The underlying materials performance can be evaluated by the dimensionless figure of merit ZT. Metal halides are…

We present a class of models that describe self diffusion on several fcc(001) metal substrates within a common framework. The models are found to apply well for Cu(001), Ag(001), Au(001), Ni(001) and Pd(001).For each of these metals the…

The solid state interdiffusion in refractory metals and single crystal Si are studied in details by diffusion couple technique. The wide range of application and importance of silicides in various devices are the motivation for these…

Thermoelectric (TE) materials seamlessly convert thermal into electrical energy and vice versa, making them promising for applications such as power generation or cooling. Although historically the TE effect was first discovered in metals,…

Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…

The Mg2X (X=Si, Ge, Sn) based alloy is an eco-friendly thermoelectric material for mid-temperature applications. The Mg2Si1-xSnx and Mg2Ge1-xSnx alloys can be phase-separated into Si(Ge)- and Sn-rich phases during material synthesis,…

The minimum energy paths for the migration of interstitial Mg in wurtzite GaN are studied through density functional calculations. The study also comprises Li, Na, and Be dopants to examine the dependence on size and charge of the dopant…

The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…

Zinc antimony stands out among thermoelectrics because of its very low lattice thermal conductivity, close to the amorphous limit. Understanding the physical reason behind such an unusual crystal property is of fundamental interest for the…

This letter reports thermopower and conductivity measurements through the metal-insulator transition for 2-dimensional electron gases in high mobility Si-MOSFET's. At low temperatures both thermopower and conductivity show critical behavior…

Differential abundances of C, O, Mg, Al, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Zn, Y, and Zr were determined from high signal-to-noise VLT/UVES spectra for 25 turnoff stars with -2.4 < [Fe/H] < -1.3. Effective temperatures were obtained from…

A neutron powder diffraction study has been carried out on Pb(Zr0.52Ti0.48)O3 in order to resolve an ongoing controversy about the nature of the low-temperature structure of this strongly-piezoelectric and technologically-important…

The Mn-Bi-Te family displaying magnetism and non-trivial topological properties has received extensive attention. Here, we predict that the antiferromagnetic structure of Mn$_{3}$Bi$_{2}$Te$_{6}$ with three MnTe layers is energetically…

The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and…

We report on the first experimental observation of an apparent metal insulator transition in a 2D electron gas confined in an InAs quantum well. At high densities we find that the carrier mobility is limited by background charged impurities…

Applying semi-analytical models of nonideal plasma, we evaluate the behavior of the metallic phase in metal-ammonia solutions (MAS). This behavior is mainly controlled by the degenerate electron gas, which remains stable down to 5 MPM due…