Related papers: Static disorder and local structure in zinc(II) is…
We have performed powder neutron diffraction on $^7$Li-enriched sample of LiMn$_2$O$_4$ at 300 K. The crystal structure determined by Rietveld analysis is a cubic spinel with space group of $Fd\bar{3}m$ in which all Mn atoms are…
We report for the first time the magnetic structure of the high entropy oxide $(Mg_{0.2}Co_{0.2}Ni_{0.2}Cu_{0.2}Zn_{0.2})O$ using neutron powder diffraction. This material exhibits a sluggish magnetic transition but possesses a long-range…
By studying numerically the phase-ordering kinetics of a two-dimensional ferromagnetic Ising model with quenched disorder -- either random bonds or random fields -- we show that a critical percolation structure forms in an early stage and…
The properties of neutral acceptor states in zinc-blende semiconductors are re-examined in the frame of extended-basis $sp^3d^5s^*$ tight-binding model. The symmetry discrepancy between envelope function theory and atomistic calculations is…
We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality…
The question of structural disorder and its effects on magnetism is relevant to a number of spin liquid candidate materials. Although commonly thought of as a route to spin glass behavior, here we describe a system in which the structural…
Understanding how local distortions determine the functional properties of high entropy materials, containing five or more elements at a crystallographic site, is an open challenge. We address this for a compositionally complex spinel oxide…
On the basis of ab-initio pseudopotential calculations, we study structural, magnetic, dynamical, and mechanical properties of the hypothetical CaC ionic compound in the rock-salt (RS), B2, zinc-blende (ZB), wurtzite (WZ), NiAs (NA),…
We employ a model of nuclear structure that takes into account the quark substructure of the baryons to understand the behavior of static two-point correlation functions of meson fields in dense nuclear matter. We show that these…
Ground states and domain walls are investigated with exact combinatorial optimization in two-dimensional random field Ising magnets. The ground states break into domains above a length scale that depends exponentially on the random field…
We study the structural changes occurring in the isotropic phase of the C$_{12}$=EO$_6$/H$_2$O lyotropic mixture (up to 35% surfactant weight concentration) upon increasing the concentration and temperature, from small individual micelles…
Coupling between different interactions allows to control physical aspects in multifunctional materials by perturbing any of the degrees of freedom. Here, we aim to probe the correlation among structural, electronic and magnetic observables…
By combining neutron inelastic scattering (NIS) and first-principles calculations, we have investigated the lattice dynamics of MOF5. The structural stability of MOF5 was evaluated by calculating the three cubic elastic constants. We find…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
We present synchrotron x-ray diffraction, neutron powder diffraction and time-of-flight inelastic neutron scattering measurements on the rare earth pyrochlore oxide Nd2Zr2O7 to study the ordered state magnetic structure and cystal field…
The effect of neutrino trapping on the longitudinal dielectric function at low densities has been investigated by using different relativistic mean field models. Parameter sets G2 of Furnstahl-Serot-Tang and Z271 of Horowitz-Piekarewicz,…
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a…
A delicate balance between various factors such as site occupancy, composition and magnetic ordering seems to affect the stability of the martensitic phase in Mn$_{2}$Ni$_{1+x}$Sn$_{1-x}$. Using first-principles DFT calculations, we explore…
The issues related to the structure refinement of Pb(ZrxTi1-x)O3 (PZT) solid solutions are discussed. Particular attention is paid on the modelling of the co-existing phases in the vicinity of the morphotropic phase boundary (MPB), where…
Rydberg atom arrays promise high-fidelity quantum simulations of critical phenomena with flexible geometries. Yet experimental realizations inevitably suffer from disorder due to random displacements of atoms, leading to departures from the…