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Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…
Variety of conducting heterointerfaces have been made between SrTiO3 substrates and thin capping layers of distinctly different oxide materials that can be classified into polar band insulators (e.g. LaAlO3), polar Mott insulators (e.g.…
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…
When pristine material surfaces are exposed to air, highly reactive broken bonds can promote the formation of surface oxides with structures and properties differing greatly from bulk. Determination of the oxide structure, however, is often…
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodynamic instability of the neutral unionized defect (${\rm…
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.…
Quasi-two-dimensional electron systems (q-2DES) are formed in various hetero-structures, including oxide interfaces. Oxygen vacancies (OVs) in oxides like $\mathrm{SrTiO_3}$ are known to produce electronic carriers. A novel way to produce…
Atomically engineered oxide multilayers and superlattices display unique properties responsive to the electronic and atomic structures of the interfaces. We have followed the growth of ferroelectric BaTiO3 on SrRuO3 electrode with in situ…
At ambient conditions, the Fe$_3$O$_4$(001) surface shows a $(\sqrt{2}\times \sqrt{2})R45^o$ reconstruction that has been proposed as the surface analog of the bulk phase below the Verwey transition temperature, T$_V$. The reconstruction…
The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxial growth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often…
The polar interface between LaAlO$_{3}$ and SrTiO$_{3}$ has shown promise as a field effect transistor, with reduced (nanoscale) feature sizes and potentially added functionality over conventional semiconductor systems. However, the…
Oxygen vacancies in two-dimensional metal-oxide structures garner much attention due to unique conductive, magnetic and even superconductive functionalities they induce. Ferroelectric domain walls have been a prominent recent example…
Magnetite ferrite (Fe3O4) nanoparticles have attracted considerable interest due to their tunable physico-chemical properties and relevance in functional materials. In this work, uncoated Fe3O4 nanoparticles and surface-modified Fe3O4…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
Control of emergent magnetic orders in correlated electron materials promises new opportunities for applications in spintronics. For their technological exploitation, it is important to understand the role of surfaces and interfaces to…
Iron oxide is one of the most important components in Earth's mantle. Recent discovery of the stable presence of Fe5O6 at Earth's mantle environment stimulates significant interests in the understanding of this new category of iron oxides.…
Transition metal oxide hetero-structure has great potential for multifunctional devices. However, the degraded physical properties at interface, known as dead-layer behavior, present a main obstacle for device applications. Here we present…
Extensive studies have been performed on layered compounds, ranging from layered cuprates to van der Waals materials with critical issues of intergrowths and stacking faults. However, such structures have been studied less because of…