Related papers: Probing the Meta-Stability of Oxide Core/Shell Nan…
A cluster deposition method was used to produce films of loosely aggregated nanoclusters (NC) of Fe core-Fe3O4 shell or fully oxidized Fe3O4. Films of these NC on Si(100) or MgO(100)/Fe3O4(100) were irradiated to 10^16 Si2+/cm2 near room…
We investigate the spatial distribution of spin orientation in magnetic nanoparticles consisting of hard and soft magnetic layers. The nanoparticles are synthesized in a core / shell spherical morphology where the magnetically hard, high…
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…
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…
In this Letter we report high-resolution synchrotron X-ray powder diffraction and transmission electron microscope analysis of Mn-substituted LaFeAsO samples, demonstrating that a static incommensurate modulated structure develops across…
The microstructures and interfaces of two-phase vertically aligned nanocomposite (VAN) thin films play a key role in the design of spintronic device architectures and their multifunctional properties. Here, we show how the microstructures…
Recent advances in creating complex oxide heterostructures, interfaces formed between two different transition metal oxides, have heralded a new era of materials and physics research, enabling a uniquely diverse set of coexisting physical…
Nanocrystalline MnFe$_{2}$O$_{4}$ has shown promise as a catalyst for the oxygen reduction reaction (ORR) in alkaline solutions, but the material has been lightly studied as highly ordered thin film catalysts. To examine the role of surface…
We investigate the effect of the surface electronic structure and composition of LiMn$_2$O$_4$ nanoparticles on the electrocatalytic oxygen evolution reaction (OER). Scanning transmission electron microscopy (STEM) electron energy loss…
We report a single crystal neutron and x-ray diffraction study of the hybrid improper multiferroic Ca3Mn1.9Ti0.1O7 (CMTO), a prototypical system where the electric polarization arises from the condensation of two lattice distortion…
Furthering the understanding of the catalytic mechanisms in the oxygen reduction reaction (ORR) is critical to advancing and enabling fuel cell technology. In this work, we use multimodal operando synchrotron X-ray diffraction (XRD) and…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
The layered {\beta}-NaMnO2, a promising Na-ion energy-storage material has been investigated for its triangular lattice capability to promote complex magnetic configurations that may release symmetry restrictions for the coexistence of…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
The electronic properties of single and few-particles in core-shell nanowire quantum dots (NWQD) are investigated. By performing configuration interaction (CI) calculations we particularly elucidate how elevated symmetry character (C3v or…
The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…
In contrast to hafnia (HfO2) thin films, where the appearance of switchable ferroelectric polarization can be induced by strain or defect engineering, reliable methods for controlling ferroelectricity are absent in HfO2 nanoparticles.…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
In situ NMR spectroscopy is a powerful technique to investigate charge storage mechanisms in carbon-based supercapacitors thanks to its ability to distinguish ionic and molecular species adsorbed in the porous electrodes from those in the…