Related papers: New structural model for GeO2/Ge interface: A firs…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($\alpha$-quartz, $\alpha$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations…
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…
Emergent phases in the two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides have attracted great attention in the past decade. We present ab-initio electronic structure calculations for the interface…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. SrHfO3/GaAs interface has attracted attention due to its unique properties. In this paper, the interface properties of (001) SrHfO3/GaAs are investigated…
We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In…
Fifteen years have passed since graphene was first isolated on the substrate from bulk graphite. During that period, 2D layered materials with intrinsic band gaps have been realized. Although many exciting results have been reported for…
This topical review focuses on the recently active debate on the band alignment between two polymorphs of TiO$_2$, rutile and anatase. A summary is given to the popular methods for measurement and calculation of band alignment between…
Understanding the mechanism of the heterojunction is an important step towards controllable and tunable interfaces for photocatalytic and photovoltaic based devices. To this aim, we propose a thorough study of a double heterostructure…
Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…
We analyze the analog of the Rayleigh instability in the field of gravity for the superfluid-crystal 4He interface provided that the heavier 4He crystal phase occupies the half-space over the lighter superfluid phase. The conditions and the…
We present a structural analysis of the graphene-4HSiC(0001) interface using surface x-ray reflectivity. We find that the interface is composed of an extended reconstruction of two SiC bilayers. The interface directly below the first…
The structure of crystalline interfaces plays an important role in solid-state reactions. The Al2O3/MgAl2O4/MgO system provides an ideal model system for investigating the mechanisms underlying the migration of interfaces during interface…
The interface composed of magnets and strong spin-orbit coupling (SOC) materials forms an important platform for spintronic devices and intriguing magnetic phenomena, such as the chiral spin textures and magnetic proximity effect (MPE). The…
Strain engineering of graphene through interaction with a patterned substrate offers the possibility of tailoring its electronic properties, but will require detailed understanding of how graphene's morphology is determined by the…
Interfaces in tissues are ubiquitous, both between tissue and environment as well as between populations of different cell types. The propagation of an interface can be driven mechanically. % e.g. by a difference in the respective…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
Understanding the nature of grain boundaries is a prerequisite for fabricating high-performance superconducting bulks and wires. For iron-based superconductors [e.g. Ba(Fe,Co)$_2$As$_2$, Fe(Se,Te), and NdFeAs(O,F)], the dependence of the…
Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…