Related papers: Electronic structure and Fermi surface character o…
By means of first-principles calculations? we have probed the peculiarities of the elecrtonic band structure and Fermi surface for the recently discovered layered superconductor LaO0.5F0.5BiSi2 in comparison with the parent phase LaOBiO2.…
Based on first-principles FLAPW-GGA calculations, we have investigated the electronic structure of newly synthesized novel superconductors LaONiBi and LaOCuBi, the first bismuth-containing compounds from the family of quaternary…
Based on the first-principles calculations, we have investigated the geometry, binding properties, density of states and band structures of the novel superconductor LaFe1-xCoxAsO and its parent compounds with the ZrCuSiAs structure. We…
We investigate the electronic structures of iron-based superconductors having perovskite-like blocking layers, %Ca$_4$Al$_2$O$_6$Fe$_2$(As$_{1-x}$P$_x$)$_2$ from first principles. Ca$_4$Al$_2$O$_6$Fe$_2$P$_2$ and…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
We report electronic structure calculations for the layered centrosymmetric superconductor LaNiGa$_2$, which has been identified as having a possible triplet state based on evidence for time reversal symmetry breaking. The Fermi surface has…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
We report extensive measurements of quantum oscillations in the normal state of the Fe-based superconductor LaFePO, (Tc ~ 6 K) using low temperature torque magnetometry and transport in high static magnetic fields (45 T). We find that the…
We report electronic structure calculations for BaTi$_2$Sb$_2$O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested…
We present a detailed electronic structure study of the non-centrosymmetric superconductor BiPd based on our angle resolved photoemission spectroscopy (ARPES) measurements and Density Functional Theory (DFT) based calculations. We observe a…
The layered structure of the iron based superconductors gives rise to a more or less pronounced two-dimensionality of their electronic structure, most pronounced in LaOFeAs. A consequence are distinct surface states to be expected to…
We construct minimal electronic models for a newly discovered superconductor LaO$_{1-x}$F$_x$BiS$_2$ ($T_c=$ 10.6K) possessing BiS$_2$ layers based on first principles band calculation. First, we obtain a model consisting of two Bi $6p$ and…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
Electronic structures of superconducting ternaries: La3Ni4Si4, La3Ni4Ge4, La3Pd4Si4, La3Pd4Ge4, and their non-superconducting counterpart, La3Rh4Ge4, have been calculated employing the full-potential local-orbital method within the density…
Motivated by recent photoemission measurements on the La$_{0.8}$Sr$_{0.2}$NiO$_2$, we carry out a systematic study of the infinite-layer nickelate using both dynamical mean-field theory and density matrix embedding theory. The renormalized…
In the family of iron-based superconductors, LaFeAsO-type materials possess the simplest electronic structure due to their pronounced two-dimensionality. And yet they host superconductivity with the highest transition temperature Tc=55K.…
Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…
The band structure and the Fermi surface of the recently discovered superconductor (EMIM)$_x$FeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are…
Novel imaging methods show that the mobile dopants in optimum doped La$_2$CuO$_{4+y}$ (LCO) get self-organized, instead of randomly distributed. Rigid-band models fail because of ordering of dopants and supercell calculations are required…