we have investigated structure and electronic properties of au and si liner chains using the firstprinciplesplane wave pseudopotential method. the transport properties and conductance of these twoliner chains are studied using landauer approaches based on density functional theory (dft). weobtain density of states and band gap using kohn-sham and wannier functions as well as quantumconductivity...

BaBiO3 is a material where formally Bi 4+ ions with the half-filled 6s-states form the alternating set of Bi and Bi ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6 octahedra (extension and contraction of the Bi-O bond lengths). Standard Density Functional Theory (DFT) calculations fail to obtain the crystal structure insta...

The paper presents the group theory of optimally-localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and that the symmetry of the Bloch functions at all of the points of symmetry in the Brillouin zone is known, the paper details whether or not the Bloch funct...

We study the role of hopping matrix elements position operator $\mathbf{\hat{r}}$ in tight-binding calculations linear and nonlinear optical properties solids. Our analysis relies on a Wannier-interpolation scheme based \textit{ab initio} calculations, which automatically includes between different Wannier orbitals. A common approximation, both empirical is to discard those elements, case respo...

A theory of the Post-Collision Interaction (PCI) is developed for the case when an electron atom impact results in creation of two low-energy Wannier electrons and an ion excited into an autoionizing state. The following autoionization decay exposes the Wannier pair to the influence of PCI resulting in variation of the shape of the line in the autoionization spectrum. An explicit dependence of ...

We consider the problem of constructing Wannier functions for Z2 topological insulators in two dimensions. It is well known that there is a topological obstruction to the construction of Wannier functions for Chern insulators, but it has been unclear whether this is also true for the Z2case. We consider the Kane-Mele tight-binding model, which exhibits both normal (Z2-even) and topological (Z2-...

We theoretically demonstrate the formation of multiple bi-stability regions in the temperature pattern on the interface between a cuprous oxide quantum well and DCM2:CA:PS organic compound. The Frenkel molecular exciton of the DCM2 is brought into resonance with the 1S quadrupole Wannier-Mott exciton in the cuprous oxide by ”solvatochromism” with CA. The resulting hybrid is thermalized with sur...

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the planewave calculations by projecting onto atomic-centered symmetry-const...