相关论文: Temperature-induced atomic-structure modifications…
The effects of Gd doping and O vacancies on the magnetic interaction and Curie temperature of EuO are studied using first-principles calculations. Linear response calculations in the virtual crystal approximation show a broad maximum in the…
Na-ion conduction, and correlations between Na-ion conduction pathways and crystal structure have been investigated as a function of temperature in the layered battery material Na2Ni2TeO6 by impedance spectroscopy and neutron diffraction,…
Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…
We investigated the temperature dependence of the superlattice intensity and thermal diffuse scattering intensity of BaAl2O4, which has a network structure with corner-sharing AlO4 tetrahedra, via synchrotron X-ray diffraction experiments.…
We report on single-crystal growths of the SrTb$_2$O$_4$ compound by a super-necking technique with a laser-floating-zone furnace and study the stoichiometry, growth mode, and structural and magnetic properties by scanning electronic…
The structural properties of LaCoO3 were studied by means of high-resolution neutron powder diffraction in the temperature range 5<T<1000 K. Changes of the Co+3 spin states in this temperature interval are shown to affect not only the unit…
We report a comparative study of the dynamics of Cu2O, Ag2O and Au2O (i.e. M2O with M = Au, Ag and Cu) using first principle calculations based on the density functional theory. Here for the first time we show that the nature of chemical…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
We report neutron powder diffraction measurements on a series of NaxCoO2 samples with x near 0.75 which were prepared under different synthesis conditions. Two different crystal structures for the samples are observed at room temperature.…
We have investigated the grain boundary scattering effect on the thermal transport behavior of uranium dioxide (UO$_2$). The polycrystalline samples having different grain-sizes (0.125, 1.8, and 7.2 $\mu$m) have been prepared by spark…
The fluorine-doped rare-earth iron oxypnictide series SmFeAsO$_{1-x}$F$_x$ (0 $\leq x \leq$ 0.10) was investigated with high resolution powder x-ray scattering. In agreement with previous studies, the parent compound SmFeAsO exhibits a…
We study the effects of temperature on the band structure of the Bi$_2$Se$_3$ family of topological insulators using first-principles methods. Increasing temperature drives these materials towards the normal state, with similar…
The La-2125 type La2-xDyxCa2xBa2Cu4+2xOz (0.1 < x < 0.5; LDBO) compounds have been synthesized and studied for their structural and superconducting properties by room temperature neutron diffraction, high field dc magnetization, four-probe…
Leading finite temperature effects on the neutrino decoupling temperature in the early Universe have been studied. We have incorporated modifications of the dispersion relation and the phase space distribution due to the presence of…
Breakup temperatures were deduced from double ratios of isotope yields for target spectators produced in the reaction Au + Au at 1000 MeV per nucleon. Pairs of $^{3,4}$He and $^{6,7}$Li isotopes and pairs of $^{3,4}$He and H isotopes (p, d…
The two-dimensional electron gas found at the surface of SrTiO$_3$ and related interfaces has attracted significant attention as a promising basis for oxide electronics. In order to utilize its full potential, the response of this 2DEG to…
Computing thermal transport from first-principles in UO$_2$ is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO$_2$ from…
We have studied the evolution with temperature of the local as well as the average crystal structure of MgB$_2$ using the real-space atomic pair distribution function (PDF) measured by high resolution neutron powder diffraction. We have…
The composition-dependent thermal stability of (Cr$_{0.47 \mp 0.03}$Al$_{0.53 \mp 0.03}$)$_{z}$(O$_{y}$N$_{1-y}$)$_{1-z}$ thin films with O concentrations of y = 0, 0.15, and 0.40 is investigated up to 1200 {\deg}C and then compared to…
We study Ti 1s near-edge spectroscopy in PbTiO$_3$ at various temperatures above and below its tetragonal-to-cubic phase transition, and in SrTiO$_3$ at room temperature. Ab initio molecular dynamics (AIMD) runs on 80-atom supercells are…