Related papers: Surface sites drive Fe enrichment at reactive oliv…
A theory is presented for the behavior of an array of multi-lamellar vesicles (the onion phase) upon addition of solvent. A unique feature of this system is the possibility to sustain pressure gradients by tension in the lamellae. Tension…
We investigate equilibrium properties of an exchange-spring magnetic system constituted of a soft layer (e.g. Fe) of a given thickness on top of a hard magnetic layer (e.g. FePt). The magnetization profile M(z) as a function of the atomic…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
The discovery of higher-temperature superconductivity in FeSe monolayers on SrTiO$_3$ (STO) substrates has sparked a surge of interest in the interface superconductivity. One point of the agreement reached to date is that modulation doping…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
We report density functional theory (DFT) investigation of $B$-site doped CaFeO$_3$, a prototypical charge-ordered perovskite. At 290 K, CaFeO$_3$ undergoes a metal-insulator transition and a charge disproportionation reaction…
First principles calculations of the O surfaces of Co-ZnO show that substitutional Co ions develop large magnetic moments which long-range coupling depends on their mutual distance. The local spin polarization induced at the O atoms is…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
There are several strategies to discover new superconductors. Growing new materials and applying high pressures can be the classic ways since superconductivity was found. Also, chemical processing, such as annealing, is another way to…
The Mott insulator LaVO$_3$ is known to become metallic if La is replaced by small concentrations of Ca. Since surface quasi-particle spectra of various perovskites are more strongly correlated than their bulk spectra, the coexistence of a…
The archetypal $3d$ Mott insulator hematite, Fe$_2$O$_3$, is one of the basic oxide components playing an important role in mineralogy of Earth's lower mantle. Its high pressure-temperature behavior, such as the electronic properties,…
Within the collection of surface-supported reactions currently accessible for the production of extended molecular nanostructures under ultra-high vacuum, Ullmann coupling has been the most successful in the controlled formation of covalent…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
To understand newly discovered superconductivity in Fe--based systems, we investigate electronic structure and magnetic properties of Fe$_{1+x}$Te using first--principles density functional calculations. While the undoped FeTe has the same…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…
We investigate, using density functional theory, how the interaction between the ferroelectric polarization and the chemical structure of the (001) surfaces of bismuth ferrite influences the surface properties and reactivity of this…
The design of the interfacial bondings at metal-oxide interfaces yields exciting new phenomena and can be a route to sustain, and even promote, ferroelectricity at the nanoscale. We study the impact of these interfaces on the nature of the…
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.…