Related papers: Electronic Structure of the Bond Disproportionated…

Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…

We investigate the band structure of BaBiO$_{3}$, an insulating parent compound of doped high-$T_{c}$ superconductors, using \emph{in situ} angle-resolved photoemission spectroscopy on thin films. The data compare favorably overall with…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

Perovskites with Bi or Pb on the A-site host a number of interesting and yet to be understood phenomena such as negative thermal expansion in BiNiO$_3$. We employ hard x-ray photoemission spectroscopy of Ni 2$p$ core-level as well as…

Electronic structure and cohesive properties of metastable hexagonal AgB_{2} and silver-deficient borides Ag_{0.875}B_{2} and Ag_{0.750}B_{2} were investigated by means of the projected augmented wave method in the framework of the density…

We present electronic band structure of Ag$_5$Pb$_2$O$_6$ with layered hexagonal structure containing one-dimensional chains and two-dimensional Kagom\'{e} layers of silver. A half-filled conduction band shows extremely simple, single…

We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…

We have performed a systematic study of the electronic structures of BiMeO3 (Me = Sc, Cr, Mn, Fe, Co, Ni) series by soft X-ray emission (XES) and absorption (XAS) spectroscopy. The band gap values were estimated for all compounds in the…

The addition of dilute concentrations of bismuth (Bi) into GaAs to form GaBiAs alloys results in a large reduction of the band gap energy Eg accompanied by a significant increase of the spin-orbit-splitting energy (delta_SO), leading to an…

BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…

We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…

Recent band structure calculations have suggested the potential for band tuning in a chiral semiconductor, Ag$_3$AuTe$_2$, to zero upon application of negative strain. In this study, we report on the synthesis of polycrystalline…

Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the separation of photogenerated carriers. With the motivation…

Ti2O3 exhibits a unique metal-insulator transition (MIT) at approximately 450 K over a wide temperature range of ~ 150 K. This broad MIT accompanied by lattice deformation differs from the sharp MITs observed in most other transition-metal…

The recent proposal of antidoping scheme breaks new ground in conceiving conversely functional materials and devices, yet the few available examples belong to the correlated electron systems. Here we demonstrate both theoretically and…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…

Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence…

The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…

We propose a microscopic description of the bond-disproportionated insulating state in the bismuth perovskites $X$BiO$_3$ ($X$=Ba, Sr) that recognizes the bismuth-oxygen hybridization as a dominant energy scale. It is demonstrated using…