Related papers: Comparative Analysis of Tight-Binding models for T…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen…
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…
In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
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…
Superconducting layered transition metal dichalcogenides (TMDs) stand out among other superconductors due to the tunable nature of the superconducting transition, coexistence with other collective electronic excitations (charge density…
Two-dimensional semiconductors, known as Transition Metal Dichalcogenides (TMDCs), are of great interest among many materials due to their unique 2D characteristics, including exceptional electronic and optical properties. These compounds…
At the few-atom-thick limit, transition metal dichalcogenides (TMDs) exhibit a host of attractive electronic optical, and structural properties. The possibility to pattern these properties has a great impact on applied and fundamental…
Transition metal dichalcogenides (TMDs) represent a large family of high-quality 2D materials with attractive electronic, thermal, chemical, and mechanical properties. Chemical vapour deposition (CVD) technique is currently the most…
A new tight-binding total energy method, which has been shown to accurately predict ground state properties of transition and noble metals, is applied to Manganese, the element with the most complex ground state structure among the $d$…
Transition Metal Complexes (TMCs) have wide-ranging practical utility in chemistry, with possible applications that range from catalysis to medicinal chemistry. The study of TMCs and their properties is thus a field rich with potential, one…
Transition metal dichalcogenides (TMDs) have emerged as a promising class of materials for spintronics, with the aim of promoting efficient spin-charge conversion (SCC) in TMD/ferromagnet (FM)-based devices. The MoTe$_2$ semimetal with…
Two-dimensional transition metal dichalcogenides (TMDs) can adopt one of several possible structures, with the most common being the trigonal prismatic and octahedral symmetry phases. Since the structure determines the electronic…
Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and…
Transition metal dichalcogenides (TMDs) have been a core constituent of 2D material research throughout the last decade. Over this time, research focus has progressively shifted from synthesis and fundamental investigations, to exploring…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…
The tight-binding (TB) model is a widely adopted approximation scheme for describing light propagation in waveguide arrays. Despite its success, its validity in $\mathcal{PT}$-symmetric systems characterized by strong longitudinal…