Related papers: Comment on pyramidal structure formation at the in…
The thermal conductivity, $\kappa$, of the heavy fermion superconductor UPt$_3$ was measured down to T$_c$/10. The absence of a linear term in the temperature dependence as T$\rightarrow$0 strongly suggests there are no zero energy…
Global optimization of transition paths in complex atomic scale systems is addressed in the context of misfit dislocation formation in a strained Ge film on Si(001). Such paths contain multiple intermediate minima connected by minimum…
At sufficiently low temperatures and high densities, repulsive spherical particles in two-dimensions (2d) form close-packed structures with six-fold symmetry. By contrast, when the interparticle interaction has an attractive anisotropic…
The natural existence of crystalline symmetry in real materials manifests the importance of understanding crystalline symmetry-protected topological (SPT) phases, especially for interacting systems. In this paper, we systematically…
We report a study on the interface between polar high-k materials and the Si(001)-(2X1) reconstructed surface with LaAlO3 taken as a prototype material. The construction of the interface is based on the prior growth of metal lines followed…
Heteroepitaxial growth of transition-metal oxide films on the open (111) surface of SrTiO3 results in significant restructuring due to the polar mismatch. Monitoring the structural and composition on an atomic scale of LaNiO3/SrTiO3 (111)…
In the antiferromagnetically ordered phase of a metal, gaps open on parts of the Fermi surface if the Fermi volume is sufficiently large. We discuss simple qualitative and heuristic arguments under what conditions precursor effects, i.e.…
Motivated by recent experimental work on multicomponent lipid membranes supported by colloidal scaffolds, we report an exhaustive theoretical investigation of the equilibrium configurations of binary mixtures on curved substrates. Starting…
A central goal of modern materials physics and nanoscience is control of materials and their interfaces to atomic dimensions. For interfaces between polar and non-polar layers, this goal is thwarted by a polar catastrophe that forces an…
Understanding structure at the interface between two-dimensional (2D) materials and 3D metals is crucial for designing novel 2D/3D heterostructures and improving the performance of many 2D material devices. Here, we quantify and discuss the…
In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…
We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)--a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and…
Structured light has proven useful for numerous photonic applications. However, the current use of structured light in optical fiber science and technology is severely limited by mode mixing or by the lack of optical elements that can be…
Epitaxial semiconductor-superconductor heterostructures are promising as a platform for gate-tunable superconducting electronics. Thus far, the superconducting properties in such hybrid systems have been predicted based on simplified…
The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the…
We study the electronic structure change of yttrium trihydride $\mathrm{YH_3}$ by applying a hydrostatic pressure. At zero pressure, $\mathrm{YH_3}$ has the structure with energy favored symmetry group $P\bar{3}c1$ (165). From first…
Ionic crystals terminated at oppositely charged polar surfaces are inherently unstable and expected to undergo surface reconstructions to maintain electrostatic stability. Essentially, an electric field that arises between oppositely…
The phenomenological boundary conditions for the envelope wave function, which is applicable for contacts of semiconductors with the rather different crystal symmetry are proposed. It is shown that the boundary conditions are determined by…
We demonstrate formation of hierarchical structures in two-dimensional systems with multiple length scales in the inter-particle interaction. These include states such as clusters of clusters, concentric rings, clusters inside a ring, and…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…