Related papers: Orthogonal and Non-Orthogonal Tight Binding parame…
Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
As a result of suppressed phonon conduction, large improvements of the thermoelectric figure of merit, ZT, have been recently reported for nanostructures compared to the raw materials' ZT values. It has also been suggested that low…
We consider the simulation of non-abelian gauge potentials in ultracold atom systems with atom-field interaction in the $\Lambda$ configuration where two internal states of an atom are coupled to a third common one with a detuning. We find…
A one-third monolayer of the heavy metals Sn and Pb deposited on semiconductor substrates can lead to a $\sqrt{3}\times\sqrt{3}$ surface reconstruction, constituting an exciting triangular lattice material platform. A long history of…
The $so(5)$ (i.e., $B_2$) quantum integrable spin chains with both periodic and non-diagonal boundaries are studied via the off-diagonal Bethe Ansatz method. By using the fusion technique, sufficient operator product identities (comparing…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
The symmetry-based indicator [H. C. Po, A. Vishwanath, H. Watanabe, Nat. Commun. 8, 50 (2017)] is a practical tool to diagnose topological materials in the band theory. In this note, we present two directions to generalize the…
Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states; they are one of the current hot topics because of their…
In this paper we investigate theoretically the ground state NiAs-type structure of MnAs and we compare the magnetic and structural properties with an hypothetical zincblende structure. A zincblende structure can be obtained, in principle,…
Most recently, orbital-selective quantum well states of $d$ electrons have been experimentally observed in SrVO$_3$ ultrathin films [K. Yoshimatsu et. al., Science 333, 319 (2011)] and SrTiO$_3$ surfaces [A. F. Santander-Syro et. al.,…
A review of methods for finding general expressions for matrix elements (non-diagonal with respect to configurations included) of any one- and two-particle operator for an arbitrary number of shells in an atomic configuration is given.…
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
The thermodynamic binding networks (TBN) model is a tool for studying engineered molecular systems. The TBN model allows one to reason about their behavior through a simplified abstraction that ignores details about molecular composition,…
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…
Theory of simulated annealing (SA), a method for equilibrium and stability analyses for Hamiltonian systems, is reviewed. The SA explained in this review is based on a double bracket formulation that derives from Hamiltonian structure. In…
We report on a theoretical derivation of the electronic dielectric response of semiconductor nanocrystals using a tight-binding framework. Extending to the nanoscale the Hanke and Sham approach [Phys. Rev. B 12, 4501 (1975)] developed for…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…