Related papers: Oxygen atoms and molecules at Lanthanum-Strontium …
A uniform distribution of La and Sr in lanthanum-strontium manganites would lead to charged crystal planes, a charged surface, and arbitrarily large surface energy for a bulk crystal. This divergent energy can be eliminated by depleting the…
The many surface reconstructions of (110)-oriented lanthanum--strontium manganite (La$_{0.8}$Sr$_{0.2}$MnO$_3$, LSMO) were followed as a function of the oxygen chemical potential ($\mu_\text{O}$) and the surface cation composition.…
Strontium titanate, SrTiO3, a widely used substrate material for electronic oxide thin film devices, has provided many interesting features. In a combination with a similar oxide material, LaAlO3, it has recently received great interest. It…
While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum…
Manganites are technologically important materials, used widely as solid oxide fuel cell cathodes: they have also been shown to exhibit electroresistance. Oxygen bulk diffusion and surface exchange processes are critical for catalytic…
Atomically resolved scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS) are used to gain atomic-scale insights into the heteroepitaxy of lanthanum-strontium manganite (LSMO, La$_{1-x}$Sr$_x$MnO$_{3-{\delta}}$, $x$…
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…
Lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long magnetic lifetime of their electron quantum states. Accessing these states through electrical transport requires the…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Using the multipolar expansion of the electrostatic energy, we have characterized the asymptotic interactions between an oxygen atom O$(^3P)$ and an oxygen molecule O$_2(^3\Sigma_g^-)$, both in their electronic ground state. We have…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
Strontium doped lanthanum manganite thin films were deposited by pulsed laser deposition on yttria stabilized zirconia single crystals for a comprehensive electrochemical characterization of the material acting as a cathode. A physically…
The introduction of manganite buffer layers, La7/8Sr1/8MnO3 (LSMO) in particular, at the metallic interface between SrTiO3 (STO) and another band insulator suppresses the carrier density of the interfacial two-dimensional electron gas…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
The effects of tetragonal strain on electronic and magnetic properties of strontium-doped lanthanum manganite, La_{2/3}Sr_{1/3}MnO_3 (LSMO), are investigated by means of density-functional methods. As far as the structural properties are…
The spin-wave spectrum in the metallic ferromagnetic lantha-num cubic manganites was investigated. The interactions with four coordination spheres (32 neighbors) were taken into ac-count. The Heisenberg superexchange between all manganese…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…