Related papers: Electronic structure of silver-deficient hexagonal…

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…

Energy band structures of metal-deficient hexagonal diborides M$_{0.75}$B$_2$ (M = Nb, Zr and Y) were calculated using the full-potential LMTO method. The metal vacancies change the density of states near the Fermi level and this effect is…

We present a comprehensive study on the silver bismuthate Ag$_2$BiO$_3$, synthesized under high-pressure high-temperature conditions, which has been the subject of recent theoretical work on topologically complex electronic states. We…

We report the synthesis and characterization of metal deficient (Ti$_{0.2}$Zr$_{0.2}$Hf$_{0.2}$Nb$_{0.2}$Ta$_{0.2}$)$_{1-\delta}$B$_{2}$ high-entropy diborides (HEBs). A single homogeneous AlB$_{2}$-type phase is successfully obtained over…

LaAgSb$_{2}$ is a Dirac semimetal showing charge density wave (CDW) order. Previous ARPES results suggest the existence of the Dirac-cone-like structure in the vicinity of the Fermi level along the $\Gamma$-M direction [X. Shi et al., Phys.…

By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…

Polarization-dependent x-ray absorption spectroscopy at the B 1s edge of single-crystalline Mg(x)Al(1-x)B(2) reveals a strongly anisotropic electronic structure near the Fermi energy. Comparing spectra for superconducting compounds (x=0.9,…

Using Density Functional Theory, competition between Mott-Hubbard and intervalence charge transfer mechanism of electron localization is revealed in AgF$_2$, an important silver analogue of oxocuprates. We show that at reduced temperature…

We performed a combined angle-resolved photoemission spectroscopy and scanning tunneling microscopy study of the electronic structure of electron-doped Ca$_{0.83}$La$_{0.17}$Fe$_2$As$_2$. A surface reconstruction associated with the…

We present theoretical study of electronic structure (spectral functions and Fermi surfaces) for incommensurate pseudogap and charge density wave (CDW) and commensurate CDW phases of quasi two dimensional diselenides 2H-TaSe2 and 2H-NbSe2.…

Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…

The electronic structures and topological properties of transition metal dipnictides $XPn_2$ ($X$=Ta, Nb; $Pn$=P, As, Sb) have been systematically studied using first-principles calculations. In addition to small bulk Fermi surfaces, the…

Black phosphorus (BP) stands out among two-dimensional (2D) semiconductors because of its high mobility and thickness dependent direct band gap. However, the quasiparticle band structure of ultrathin BP has remained inaccessible to…

Recent experimental observations of magnetization plateau in metallic tetraboride $\textrm{TmB}_{4}$ have created a lot of interest in these class of materials. Hysteretic longitudinal resistance and anomalous Hall Effect are other…

SrMnSb$_2$ is suggested to be a magnetic topological semimetal. It contains square, 2D Sb planes with non-symmorphic crystal symmetries that could protect band crossings, offering the possibility of a quasi-2D, robust Dirac semi-metal in…

We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…

Two dimensional angular correlation of the positron annihilation radiation (2D-ACAR) spectra are measured for $\mathrm{LaB}_6$ along high symmetry directions and compared with first principle calculations based on density functional theory…

We present electronic structure calculations together with resistivity, susceptibility, and specific heat measurements for TaB$_2$ to search for the recently contradictorily reported superconductivity and to study related normal state…

The electronic structures of ThCr$_2$Si$_2$ structure BaCu$_2$As$_2$ and SrCu$_2$As$_2$ are investigated using density functional calculations. The Cu $d$ orbitals are located at 3 eV and higher binding energy, and are therefore chemically…

Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…