Related papers: Tight-Binding Models for Lone Pair, Heteroanionic …
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
A twist between two systems offers the possibility to drastically change the underlying physical properties. To that end, we study the bandstructure of twisted moir\'e potentials in detail. At sets of commensurate twisting angles, the low…
The rich electronic and band structures of monolayered crystals distinguished from their layered bulk counterparts offer versatile physical/chemical properties and applications.1-5 Their fabrications, particularly the top-down…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
Long range charge transfer experiments in DNA oligomers and the subsequently measured -- and very diverse -- transport response of DNA wires in solid state experiments exemplifies the need for a thorough theoretical understanding of charge…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
Hexagonal boron nitride ($\it h$-BN) exhibits dominant $\pi$-bands near the Fermi level, similar to graphene. However, unlike graphene, where tight-binding (TB) models accurately reproduce band edges near the $K$ and $K^{\prime}$ points in…
We present a density functional theory parametrized hybrid k$\cdot$p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-$MX_2$ ($M$=Mo, W; $X$=S, Se). We use this model to analyze…
We investigate one dimensional tight binding model in the presence of a correlated binary disorder. The disorder is due to the interaction of particles with heavy immobile other species. Off-diagonal disorder is created by means of a fast…
Calibrating and verifying crystal plasticity material models is a significant challenge, particularly for materials with a number of potential slip and twin systems. Here we use digital image correlation on coarse-grained $\alpha$-uranium…
We computer model a free-standing vitreous silica bilayer which has recently been synthesized and characterized experimentally in landmark work. Here we model the bilayer using a computer assembly procedure that starts from a single layer…
In this work, we construct a Wannier tight-binding model for TaS$_2$ under a superlattice potential modulation, based on the Joint Automated Repository for Various Integrated Simulations database established by the U.S. National Institute…
Within an Onsager-like density functional theory we explore the thermodynamic and structural properties of an isotropic and nematic fluid of hard needle-like colloids in contact with a hard substrate coated with a soft short-ranged…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We analyze the transparency of a thin film of low refractive index (an optical glue or a bonding layer) placed between higher-index media and forming an opto-pair. Examples include a semiconductor light-emitting diode with attached lens or…
Over the past decade or two, the concept has emerged of using multiple types of weak interactions simultaneously to enhance the mechanical properties of elastomers. These weak interactions include physical entanglements, hydrogen bonds,…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…