Related papers: Temperature-induced atomic-structure modifications…
In the present study we report on properties of ZnCoO films grown at relatively low temperature by the Atomic Layer Deposition, using two reactive organic zinc precursors (dimethylzinc and diethylzinc). The use of these precursors allowed…
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…
We have recently predicted and subsequently verified experimentally by specific heat measurements that EuTiO3 undergoes a structural phase transition at elevated temperature TS = 282 K. The origin of the phase transition has been attributed…
This paper reports experiments investigating the reaction of H$_{2}$ with uranium metal-oxide bilayers. The bilayers consist of $\leq$ 100 nm of epitaxial $\alpha$-U (grown on a Nb buffer deposited on sapphire) with a UO$_{2}$ overlayer of…
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…
The electronic and local structural properties of CuO under pressure have been investigated by means of X-ray absorption spectroscopy (XAS) at Cu K edge and ab-initio calculations, up to 17 GPa. The crystal structure of CuO consists of Cu…
We report a detailed neutron scattering study of the ordering of spins and holes in oxygen-doped La(2)NiO(4.133). The single-crystal sample exhibits the same oxygen-interstitial order but better defined charge-stripe order than that studied…
We studied the oxygen isotope effect (OIE) on the zero point motion and the thermal motion as well as on structural parameters in La$_2$CuO$_4$ by means of high-resolution neutron diffraction experiments. We found a negative OIE on the…
We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…
Thermal expansion, electrical resistivity, magnetization, and specific heat measurements were performed on URu$_{2-x}$Fe$_{x}$Si$_{2}$ single crystals for various values of the Fe concentration $x$ in both the hidden order (HO) and large…
The Kondo effect may be observable in some atom-surface scattering experiments, in particular, those involving alkaline-earth atoms. By combining Keldysh techniques with the NCA approximation to solve the time-dependent Newns-Anderson…
The cuprate superconductors are among the most widely studied quantum materials, yet there remain fundamental open questions regarding their electronic properties and the role of the structural degrees of freedom. Recent neutron and x-ray…
Thermal expansion offers deep insights into phase transitions in condensed matter physics. Utilizing an advanced AC-temperature dilatometer with picometer resolution, this study clearly resolves the antiferromagnetic and structural…
OB star clusters originate from parsec-scale massive molecular clumps. We aim to understand the evolution of temperature and density structures on the intermediate-scale ($\lesssim$0.1-1 pc) extended gas of massive clumps. We performed…
We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN)$_2$. We find strong…
We study the zero-point and thermal ionic motion in La$_2$CuO$_4$ by means of high-resolution neutron diffraction experiments. Our results demonstrate anisotropic motion of O and to a lesser extent of Cu ions, both consistent with the…
We use temperature dependent neutron powder diffraction (NPD) to investigate the structural changes and magnetic interactions in double perovskite Sr$_{2-x}$La$_x$CoNbO$_6$ ($x=$ 0.4 and 0.6). A structural phase transition from tetragonal…
La$_2$NiO$_{4+\delta}$ has attracted increasing interest in recent years, both as oxygen electrode in solid oxide fuel cells and electrolysers due to its high electrochemical activity at intermediate to high temperatures, and as key…
Radiation defects generated in various nuclear materials such as Mo and CeO2, used as a surrogate material for UO2, formed by sub-MeV Xe and Kr ion implantations were studied via TRIM and MD codes. Calculated results were compared with…
This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…