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The dosing of layered materials with alkali metals has become a commonly used strategy in ARPES experiments. However, precisely what occurs under such conditions, both structurally and electronically, has remained a matter of debate. Here…
Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensive investigation of the synthetic accessibility and…
Polymorphs are distinct structural forms of the same compound and offer unique opportunities to tailor material properties without altering chemical composition. In particular, the polymorphs of WO$_3$ have been widely explored for their…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
2D materials can host interesting physics and have important applications in various fields. Recent experiment shows that monolayer PtSe$_2$ nanoflakes with neutral zigzag edges are stable. Here, we study semiconducting stoichiometric…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
We propose a fundamental setup for the realization of spontaneous symmetry breaking (SSB) and spontaneous antisymmetry breaking (SASB) in the framework of the nonlinear Schroedinger equation with the self-attractive and repulsive cubic…
Within periodic materials and structures, wave scattering and dispersion occur across constituent material interfaces leading to a banded frequency response. In an earlier paper, the elastodynamics of one-dimensional periodic materials and…
We devise a scheme to characterize tunneling of an excess electron shared by a pair of tunnel-coupled dangling bonds on a silicon surface -- effectively a two-level system. Theoretical estimates show that the tunneling should be highly…
Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…
Strong spin-orbit coupling in noncentrosymmetric materials and interfaces results in remarkable physical phenomena, such as nontrivial spin textures, which may exhibit Rashba, Dresselhaus, and other intricated configurations. This provides…
We present a multichannel model for elastic interactions, comprised of an arbitrary number of coupled finite square-well potentials, and derive semi-analytic solutions for its scattering behavior. Despite the model's simplicity, it is…
Topology optimization (TO) of 3D surface-enhanced Raman scattering (SERS) substrates faces challenges in managing field singularities and modeling orientation-averaged anisotropic molecules. We present 3D TO for manufacturable SERS…
In this study we discuss the performance of approximate SQS supercell models in describing the cubic elastic properties of B1 (rocksalt) Ti$_{0.5}$Al$_{0.5}$N alloy by using a symmetry based projection technique. We show on the example of…
The proximity effect between a superconductor and a highly diffusive two-dimensional metal was revealed in a Scanning Tunneling Spectroscopy experiment. The in-situ elaborated samples consisted of superconducting single crystalline Pb…
Recent experiments demonstrate a "robust superconductivity phenomenon" in niobium-based alloys, where the superconducting state remains intact and the critical temperature ($T_c$) is largely unaffected by external pressure well above tens…
SmB6 is a strongly correlated material that has been attributed as a topological insulator and a Kondo insulator. Recent studies have found the topological surface states and low temperature insulating character to be profoundly robust…
Phase change alloys are used for non-volatile random access memories exploiting the conductivity contrast between amorphous and metastable, crystalline phase. However, this contrast has never been directly related to the electronic band…