Related papers: Effect of Hole Doping on the Electronic Structure …
By paying special attention to the fact that the doped holes induce deformation of CuO6 octahedrons (or CuO5 pyramids) in cuprate superconductors, we develop a non-rigid band theory treating doping-induced alterations of energy-band…
We have performed angle-resolved photoemission and core-level x-ray photoemission studies of the single-layer cuprate Bi$_2$Sr$_{2-x}$La$_x$CuO$_{6+\delta}$ (Bi2201) and revealed the doping evolution of the electronic structure from the…
In this work we investigate doping and temperature dependences of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein…
Doping and strain dependences of the electronic structure of the CuO6-octahedra layer within LDA+GTB method in the frameworks of six-band p-d model are calculated. Band structure and Fermi surface of the quasiparticle excitations in the…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
A systematic LSDA+U study of doping effects on the electronic and structural properties of single layer CoO2 is presented. Undoped CoO2 is a charge transfer insulator within LSDA+U and a metal with a high density of states (DOS) at the…
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…
Using angle-resolved photoemission spectroscopy (ARPES), we studied the evolution of the electronic structure of Fe1-xCuxSe from x = 0 to 0.10. We found that the Cu dopant introduces extra electron carriers. The hole bands near the gamma…
Hall effect and quantum oscillation measurements on high temperature cuprate superconductors show that underdoped compositions have a small Fermi surface pocket whereas when heavily overdoped, the pocket increases dramatically in size. The…
We examine the thermodynamic properties of the hole- and electron-doped cuprates by using the t-t'-t''-J model. We find that the chemical potential shows different doping dependence between the hole and electron dopings. Recent experimental…
In the present work we report the band structure calculations for the high temperature superconductor Nd$_{2-x}$Ce$_x$CuO$_4$ in the regime of strong electronic correlations within an LDA+GTB method, which combines the local density…
The Fermi surface (FS) of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi2212) predicted by band theory displays Bi-related pockets around the $(\pi,0)$ point, which have never been observed experimentally. We show that when the effects of hole…
We study the electronic structure of the doped paramagnetic insulator by finite temperature Quantum Monte-Carlo simulations for the 2D Hubbard model. Throughout we use the moderately high temperature T=0.33t, where the spin correlation…
We investigated the recently found superconductor LaO_{1-x}F_xFeAs by X-ray absorption spectroscopy (XAS). From a comparison of the O K-edge with LDA calculations we find good agreement and are able to explain the structure and changes of…
We have studied the structural and electronic properties of Mg(1-x)Al(x)B2 within the Virtual Crystal Approximation (VCA) by means of first-principles total-energy calculations. Results for the lattice parameters, the electronic band…
We present detailed LDA'+DMFT investigation of doping dependence of correlation effects in novel K{1-x}Fe{2-y}Se2 superconductor. Calculations were performed at four different hole doping levels, starting from hypothetical stoichiometric…
The electronic structure of the La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) system has been studied by angle-resolved photoemission spectroscopy (ARPES). We report on the evolution of the Fermi surface, the superconducting gap and the band dispersion…
High-$T_c$ cuprates are characterized by strong spin fluctuations, which give rise to antiferromagnetic and pseudogap phases and may be key to the high superconducting critical temperatures observed in these materials. Experimental studies…
Over the last years, superconductivity has been discovered in several families of iron-based compounds. Despite intense research, even basic electronic properties of these materials, such as Fermi surfaces, effective electron masses, or…
We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using…