Related papers: Locally Spontaneous Dynamic Oxygen Migration on Bi…
Results of ab initio calculations using the relativistic Local Spin Density theory are presented for the magnetic moments of periodic 5d and 4d transition metal interfaces with bcc Fe(001). In this systematic study we calculated the…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
Unconventional ferroelectricity, robust at reduced nanoscale sizes, exhibited by hafnia-based thin-films presents tremendous opportunities in nanoelectronics. However, the exact nature of polarization switching remains controversial. Here,…
Strongly interacting electrons in layered materials give rise to a plethora of emergent phenomena, such as unconventional superconductivity. heavy fermions, and spin textures with non-trivial topology. Similar effects can also be observed…
Two-dimensional materials represented by graphene and transition metal dichalcogenides undergo charge transfer (CT) processes and become hole-doped in strong mineral acids. Nonetheless, their mechanisms remain unclear or controversial. This…
Water ice's remarkable properties make it an important material across a range of disciplines. The combination of covalent and hydrogen bonds form a long-range lattice of oxygens, which hosts a disordered yet correlated hydrogen network. We…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
Possible ferromagnetism induced in otherwise non-magnetic materials has been motivating intense research in complex oxide heterostructures. Here we show that a confined magnetism is realized at the interface between SrTiO3 and two…
Covalent organic frameworks (COFs) are a promising material for various applications such as gas storage/separation, catalysis, and energy storage, besides offering a confined space for chemical reaction. The introduction of unconventional…
Previous experiments conducted in the Magnetized Dusty Plasma eXperiment (MDPX) revealed an intriguing phenomenon first referred to as imposed ordering. This occurs when micron-sized dust particles become aligned with the geometry of a…
In solid acid solid electrolytes CsH$_2$PO$_4$ and CsHSO$_4$, mechanisms of fast proton conduction have long been debated and attributed to either local proton hopping or polyanion rotation. However, the precise role of polyanion rotation…
Using explicit-water molecular dynamics (MD) simulations of a generic pocket-ligand model we investigate how chemical and shape anisotropy of small ligands influences the affinities, kinetic rates and pathways for their association to…
Precise control of lattice mismatch accommodation and cation interdiffusion across the interface is critical to modulate correlated functionalities in epitaxial heterostructures, particularly when the interface composition is positioned…
We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium, based on investigations of generalized stacking fault…
Layered oxides exhibit high ionic mobility and chemical flexibility, attracting interest as cathode materials for lithium-ion batteries and the pairing of hydrogen production and carbon capture. Recently, layered oxides emerged as highly…
A domain wall in a ferromagnetic system will move under the action of an external magnetic field. Ultrathin Co layers sandwiched between Pt have been shown to be a suitable experimental realization of a weakly disordered 2D medium in which…
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
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…
The relation between dynamics and structure in systems of Brownian bidisperse 2D hard disks with arrested dynamics is examined using numerical simulations. Surprisingly, the suspensions show dynamic arrest at an area fraction of {\phi}…
Graphyne is a porous two-dimensional carbon allotrope of graphene that possesses interesting physical properties, including non-null bandgap. It is composed of carbon hexagonal rings or carbon-carbon bonds connected by acetylenic chains.…