Related papers: First principle thermodynamic study of oxygen vaca…
Interfaces between metals based on AlO$_{x}$ represent the most popular basis for Josephson junctions or, more recently, also for junctions exhibiting substantial tunneling magneto-resistance. We have performed a computational study of…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
Graphene oxide (GO) is an important intermediate to prepare graphene and it is also a versatile material with various applications. However, despite its importance, the detailed structure of GO is still unclear. For example, previous…
While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…
Chemical interface damping is a change in the effective collision frequency of conduction band electrons in metal originating from a chemical change of the metal interface. In this work, we present in-situ ellipsometric measurements that…
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…
The reversible metal-insulator transition in VO$_2$ at $T_\text{C} \approx 340$ K has been closely scrutinized yet its thermodynamic origin remains ambiguous. We discuss the origin of the transition entropy by calculating the electron and…
Vacancy dynamics in oxides are vital for understanding redox reactions and resulting memristive effects or catalytic activity. We present a method to track and drive vacancies which we apply to metadynamics simulation of oxygen vacancies…
Thin films of transition metal oxides open up a gateway to nanoscale electronic devices beyond silicon characterized by novel electronic functionalities. While such films are commonly prepared in an oxygen atmosphere, they are typically…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
The quasi two-dimensional electron gas (q-2DEG) at oxide interfaces provides a platform for investigating quantum phenomena in strongly correlated electronic systems. Here, we study the transport properties at the high-mobility…
Using single-crystal transistors, we have performed a systematic experimental study of electronic transport through oxidized copper/rubrene interfaces as a function of temperature and bias. We find that the measurements can be reproduced…
We propose the existence of a substantial charge current parallel to the interface between a noncentrosymmetric superconductor and a metallic ferromagnet. Our analysis focuses upon two complementary orbital-angular-momentum pairing states…
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…
Extrinsic levels, formation energies, and relaxation geometries are calculated ab initio for oxygen vacancies in alpha-quartz SiO2. The vacancy is found to be thermodynamically stable in the charge states Q=+3, Q=0, Q=--2, and Q=-3. The…
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
Optically active quantum defects play an important role in quantum sensing, computing, and communication. The electronic structure and the single-particle energy levels of these quantum defects in the semiconducting host have been used to…