Related papers: Optimized Orthogonal Basis Tight Binding. Applicat…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H$_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P = 180-220$ GPa. We show that the interatomic…
We propose orbital fluctuations in a multi-band ground state as the superconducting pairing mechanism in the new iron-based materials. We develop a general SU(4) theoretical framework for studying a two-orbital model and discuss a number of…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
We develop a tight-binding model based on linear combination of atomic orbitals (LCAO) methods to describe the electronic structure of arrays of acceptors, where the underlying basis states are derived from an effective-mass-theory solution…
Based on experimental data on the newly synthesized iron-based superconductors and the relevant band structure calculations, we propose a minimal two-band BCS-type Hamiltonian with the interband Hubbard interaction included. We illustrate…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
Motivated by new capabilities to realise artificial gauge fields in ultracold atomic systems, and by their potential to access correlated topological phases in lattice systems, we present a new strategy for designing topologically…
We describe a versatile mechanism that provides tight-binding models with an enriched, topologically nontrivial bandstructure. The mechanism is algebraic in nature, and leads to tight-binding models that can be interpreted as a non-trivial…
Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce…
The model of a strongly correlated system in which periodically spaced Anderson-Hubbard centers are introduced into narrow-band metal is considered. Besides the interactions between localized magnetic moments and strong on-site Coulomb…
We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic…
The unconventional superconductivity in the newly discovered iron-based superconductors is intimately related to its multi-band/multi-orbital nature. Here we report the comprehensive orbital characters of the low-energy three-dimensional…