Related papers: Optimized Orthogonal Basis Tight Binding. Applicat…
In this work, trions in two-dimensional (2D) space are studied by variational method with trial wavefunctions being constructed by linear combinations of 2D slater-type orbitals (STOs). Via this method, trion energy levels and wavefunctions…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…
In typical flat-band models, defined as nearest-neighbor tight-binding models, flat bands are usually pinned to the special energies, such as top or bottom of dispersive bands, or band-crossing points. In this paper, we propose a simple…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
Superconductivity in strongly correlated systems is a remarkable phenomenon that attracts a huge interest. The study of this problem is relevant for materials as the high Tc oxides, pnictides and heavy fermions. In this work we study a…
We study theoretically ultracold collisions in quasi one-dimensional optical traps for bosonic and fermionic reactive molecules in the presence of a periodic potential along the trap axis. Elastic, reactive, and umklapp processes due to…
Under high pressures, phase transition, as well as deformation twins, are constantly reported in many BCC metals, whose interactions are of fundamental importance to understand strengthen mechanism of these metals under extreme conditions.…
Flat-band models have been of particular interest from both fundamental aspects and realization in materials. Beyond the canonical examples such as Lieb lattices and line graphs, a variety of tight-binding models are found to possess flat…
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…
A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set we assume one s-orbital and three…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
A magneto-orbital coupling mechanism is proposed to account for the weak energy gap at the Fermi energy in the $(\pi,0)$ ordered SDW state of a realistic three band model for iron pnictides involving $d_{xz}$, $d_{yz}$, and $d_{xy}$ Fe…
Square-octagon lattice underlies the description of a family of two-dimensional materials such as tetragraphene. In the present paper we show that the tight-binding model of square-octagon lattice contains both conventional and high-order…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
We study a 4-orbital tight-binding (TB) model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow such model with a new effective spin-orbit coupling (SOC) consistent with {\em…
We consider the mapping of tight-binding electronic structure theory to a local spin Hamiltonian, based on the adiabatic approximation for spin degrees of freedom in itinerant-electron systems. Local spin Hamiltonians are introduced in…
Using the strong coupling diagram technique equations are derived for hole Green's functions of the three-band Hubbard model, which describes Cu-O planes of high-$T_c$ cuprates. The equations are self-consistently solved in the…