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We perform molecular dynamics simulations of ionic liquids confined between graphene walls under a large variety of conditions (pure ionic liquids, mixtures with water and alcohols, mixtures with lithium salts and defective graphene walls).…
Ultrafast light-matter interactions inspire potential functionalities in picosecond optoelectronic applications. However, achieving directional carrier dynamics in metals remains challenging due to strong carrier scattering within a…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
We investigate the impact of OH- ions incorporation on the lattice strain and spontaneous polarization of BaTiO3 nanorods synthesized under different conditions. It was confirmed that the lattice strain depends directly on Ba…
The misfit oxide, Bi$_{2}$Ba$_{1.3}$K$_{0.6}$Co$_{2.1}$O$_{y}$, made of alternating rocksalt-structured [BiO/BaO] layers and hexagonal CoO$_{2}$ layers, was studied by angle-resolved photoemission spectroscopy. Detailed electronic structure…
The recent observation of superconductivity at the interfaces between KTaO3 and EuO (or LaAlO3) offers a new example of emergent phenomena at oxide interfaces. This superconductivity exhibits an unusual strong dependence on the crystalline…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…
Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor…
Strains strongly affect the properties of low-dimensional materials, such as graphene. By combining in situ, in operando, reflection high energy electron diffraction experiments with first-principles calculations, we show that large…
The sequence of ground states for SrTiO3 film subjected to epitaxial strain as well as to mechanical stress along the [001] and [110] axes is calculated from first principles within the density functional theory. Under the fixed-strain…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Complex oxide heterointerfaces can host a rich of emergent phenomena, and epitaxial growth is usually at the heart of forming these interfaces. Recently, a strong crystalline-orientation-dependent two-dimensional superconductivity was…
Active stresses in biological cells and tissues drive many developmental processes. However, increasing experimental evidence suggests that additional mechanical interactions with surrounding material can play a crucial role in guiding…
Epitaxial interfaces and superlattices comprised of polar and non-polar perovskite oxides have generated considerable interest because they possess a range of desirable properties for functional devices. In this work, emergent polarization…
The grain boundaries, GBs, of corundum Cr2O3 are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of the stainless steels. The extent of the growth of oxide layers…
{\alpha}-particle irradiated single-crystal isostructural oxide lattices (CmO2, AmO2, CeO2, UO2, NpO2, PuO2, ThO2) were modeled by molecular dynamics simulation method. Lattice parameter changes with IFP cation defects displayed exponential…
Spatial phase inhomogeneity at the nano- to microscale is widely observed in strongly-correlated electron materials. The underlying mechanism and possibility of artificially controlling the phase inhomogeneity are still open questions of…
We studied strain-induced polarization and resulting conductivity in the nonpolar/nonpolar CaZrO3/SrTiO3 (CZO/STO) heterostructure (HS) system by means of first-principles electronic structure calculations. By modeling four types of CZO/STO…