Related papers: Bonding relay for room-temperature oxide plasticit…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The layered cobaltite [Ca$_2$CoO$_3$]$_{0.62}$[CoO$_2$], often expressed as the approximate formula Ca$_3$Co$_4$O$_9$, is a promising candidate for efficient oxide thermoelectrics but an origin of its unusual thermoelectric transport is…
Oxide heterostructures represent a unique playground for triggering the emergence of novel electronic states and for implementing new device concepts. The discovery of 2D conductivity at the $LaAlO_3/SrTiO_3$ interface has been linking for…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
It is known by now that amorphous solids at zero temperature do not possess a nonlinear elasticity theory: besides the shear modulus which exists, all the higher order coefficients do not exist in the thermodynamic limit. Here we show that…
In many scenarios -- when we bite food or during a crash -- fracture is inevitable. Finding solutions to steer fracture to mitigate its impact or turn it into a purposeful functionality, is therefore crucial. Strategies using composites,…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
Finding new collective electronic states in materials is one of the fundamental goals of condensed matter physics. Atomic-scale superlattices formed from transition metal oxides are a particularly appealing hunting ground for new physics.…
Hooke's law states that the forces or stresses experienced by an elastic object are proportional to the applied deformations or strains. The number of coefficients of proportionality between stress and strain, i.e., the elastic moduli, is…
Almost all oxide two-dimensional electron gases are formed in SrTiO$_3$-based heterostructures and the study of non-SrTiO$_3$ systems is extremely rare. Here, we report the realization of a two-dimensional electron gas in a CaTiO$_3$-based…
We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…
Experimental data from axially symmetric compression test at constant mean pressure p on kaolinite clay are used to study the validity of an "isotropic" modelling as a function of the overconsolidation ratio (OCR).The isotropic assumption…
Cubic energy materials such as thermoelectrics or hybrid perovskite materials are often understood to be highly disordered. In GeTe and related IV-VI compounds, this is thought to provide the low thermal conductivities needed for…
Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, such as LaAlO$_3$ and SrTiO$_3$, where a polar discontinuity across the boundary gives rise to polarization…
When smooth granular material is fluidized by vertically shaking a container, we find that the temperature in the direction of energy input always exceeds the temperature in the other directions. An analytical model is presented which shows…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Building on a recently introduced model for non-volatile resistive switching, we propose a mechanism for unipolar resistance switching in metal-insulator-metal sandwich structures. The commutation from the high to low resistance state and…
We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…
Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…