Related papers: Fast ion diffusion, superionic conductivity and ph…
We report investigation of structural phase transitions in technologically important material sodium niobate as a function of temperature on heating over 300-1075 K. Our high resolution powder neutron diffraction data show variety of…
Creating non-equilibrium states of matter with highly unequal electron and lattice temperatures allows unsurpassed insight into the dynamic coupling between electrons and ions through time-resolved energy relaxation measurements. Recent…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoelectronic properties. However, flexible electronic devices…
A high temperature electrochemical oxidation process has been used to produce large single crystals of $La_2CuO_{4 + \delta}$ suitable for neutron scattering experiments. Below room temperature the oxygen-rich phases have structural…
A study of QCD at non-zero chemical potential, mu, and temperature, T, is performed using the lattice technique. The transition temperature (between the confined and deconfined phases) is determined as a function of mu and is found to be in…
We study the finite temperature transition of SU(2)-Higgs model with lattice Monte Carlo techniques. We use dimensional reduction to transform the original 4-dimensional SU(2)-gauge + fundamental Higgs theory to an effective 3-dimensional…
Ultrafast optical pump - optical probe and optical pump - terahertz probe spectroscopy were performed on vanadium dioxide (VO2) and vanadium sesquioxide (V2O3) thin films over a wide temperature range. A comparison of the experimental data…
We present calculations for the temperature-dependent electronic structure and magnetic properties of thin ferromagnetic EuO films. The treatment is based on a combination of a multiband-Kondo lattice model with first-principles TB-LMTO…
Elastic constant C_{11} and piezoelectric stress constant e_{1,11} of two-dimensional (2D) dielectric materials comprising h-BN, 2H MoS2 and other transition metal dichalcogenides (TMDCs) and -dioxides (TMDOs) are calculated using lattice…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…
High-temperature cuprate superconductors have naturally a superlattice structure. Infinite-layer CaCuO2 is the common ingredient of cuprates with superconducting transition temperatures above 100 K. However, infinite-layer CaCuO2 by itself…
{\alpha}-particle irradiated single-crystal isostructural oxide lattices (CmO2, AmO2, CeO2, UO2, NpO2, PuO2, ThO2) were modeled by molecular dynamics simulation method. Lattice parameter changes with IFP cation defects displayed exponential…
We present a combined experimental and computational first-principles study of the superionic and structural properties of CaF2 at high P-T conditions. We observe an anomalous superionic behavior in the low-P fluorite phase that consists in…
Uranium dioxide (UO$_2$), one of the most important nuclear fuels, can accumulate excess oxygen atoms as interstitial defects, which significantly impacts thermal properties. In this study, thermal conductivities and inelastic neutron…
The fluctuation exchange, or FLEX, approximation for interacting electrons is applied to study instabilities in the standard three-band model for CuO2 layers in the high-temperature superconductors. Both intra-orbital and near-neigbor…
We investigate the ultrafast dynamics of Cd$_2$Os$_2$O$_7$, a prototype material showing a Lifshitz-type transition as a function of temperature. In the paramagnetic metallic state, the photo-reflectivity shows a sub-picosecond relaxation,…
The present paper concludes our investigations on the QCD cross-over transition temperatures with 2+1 staggered flavours and one-link stout improvement. We extend our previous two studies [Phys. Lett. B643 (2006) 46, JHEP 0906:088 (2009)]…