Related papers: Predicting interface structures: From SrTiO$_3$ to…
The in-plane lattice constants of close-packed planes of fcc and hcp Ni and Co match that of graphite almost perfectly so that they share a common two dimensional reciprocal space. Their electronic structures are such that they overlap in…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
Controlled defect creation is a prerequisite for the detailed study of disorder effects in materials. Here, we irradiate a graphene/Ir(111)-interface with low-energy Ar+ to study the induced structural changes. Combining computer…
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We have recently shown that by using a scaling approach for randomly distributed topological defects in graphene, reliable estimates for transmission properties of macroscopic samples can be calculated based even on single-defect…
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…
Simulations are essential to accelerate the discovery of new materials and to gain full understanding of known ones. Although hard to realize experimentally, periodic boundary conditions are omnipresent in material simulations. In this…
A bottom-up process has been used to engineer the LaAlO3/SrTiO3 interface atomic composition and locally confine the two-dimensional electron gas to lateral sizes in the order of 100 nm. This is achieved by using SrTiO3(001) substrate…
Complex oxide heterostructures display some of the most chemically abrupt, atomically precise interfaces, which is advantageous when constructing new interface phases with emergent properties by juxtaposing incompatible ground states. One…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…
Many of the recent advancements in oxide heterostructures have been attributed to modification of spin, charge, lattice, and orbital order parameters at atomically well-defined interfaces. However, the details on the structural, chemical,…
We present the evidence of the low defect density at Ge/GeO$_2$ interfaces in terms of first-principles total energy calculations. The energy advantages of the atom emission from the Ge/GeO$_2$ interface to release the stress due to the…
We introduce an atomistic classifier based on a combination of spectral graph theory and a Voronoi tessellation method. This classifier allows for the discrimination between structures from different minima of a potential energy surface,…
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…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
Interfaces play a crucial role in determining the overall performance and functionality of electronic devices and systems. Driven by the data science, machine learning (ML) reveals excellent guidance for material selection and device…