Related papers: Doping effects on the electronic and structural pr…
We synthesized the pure and co-doped titanium dioxide (TiO$_2$) electrodes via spin coating. We examined the optical and electronic properties of as-prepared thin film electrodes with co-doping of transition metals and non-metals. The…
The study of the strength of correlations in Na$_x$CoO$_2$ is extended to the x=0 end of the phase diagram where Mott insulating behavior has been widely anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to a Mott…
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,…
We report a first-principles projector augmented wave (PAW) study on Na$_{0.5}$CoO$_2$. With the sodium ion ordered insulating phase being identified in experiments, pure density functional calculations fail to predict an insulating ground…
In RBaCo_{2}O_{5+x} compounds (R is rare earth) variability of the oxygen content allows precise doping of CoO_2 planes with both types of charge carriers. We study transport properties of doped GdBaCo_{2}O_{5+x} single crystals and find a…
High resolution laser-based angle-resolved photoemission measurements have been carried out on Bi2Sr2CuO6+d superconductor covering a wide doping range from heavily underdoped to heavily overdoped samples. Two obvious energy scales are…
The oxygen dopants are essential in tuning electronic properties of Bi$_2$Sr$_2$Ca$_{n-1}$Cu$_n$O$_{2n+4+\delta}$ superconductors. Here we apply the technique of scanning tunneling microscopy and spectroscopy to study the influence of…
We present a theoretical investigation of the effects of correlations on the electronic structure of the Mott insulator Sr$_2$IrO$_4$ upon electron doping. A rapid collapse of the Mott gap upon doping is found, and the electronic structure…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
Surface functionalization of two-dimensional (2D) materials with organic electron donors (OEDs) is a powerful method to modulate the electronic properties of the material. However, our fundamental understanding of the doping mechanism is…
The weak-coupling quantum phase diagrams of the one-dimensional (1D) Holstein-Hubbard and Peierls-Hubbard models are computed near half-filling, using a multi-step renormalization group technique. If strong enough, the electron-phonon…
The equilibrium structure, energy bands, phonon dispersions, and s- and d-channel electron-phonon interactions (EPIs) are calculated for the infinite-layer superconductor CaCuO2 doped with 0.24 holes per CuO2. The LDA and the…
Aliovalent doping of the two-dimensional dimer antiferromagnet SrCu$_2$(BO$_3$)$_2$ has long been proposed as a potential route toward realizing resonating valence bond (RVB) superconductivity in this system; however, experimental progress…
We study the distribution of electronic spectral weight in a doped antiferromagnet with various types of charge order and compare to angle resolved photoemission experiments on lightly doped La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) and electron doped…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…
Application of a significantly large bias voltage to small Bi2Sr2CaCu2O8+x mesa structures leads to persistent doping of the mesas. Here we employ this effect for analysis of the doping dependence of the electronic spectra of Bi-2212 single…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
The effects of Fe dopants in (Li$_{0.8}$Fe$_{0.2}$OH)FeSe on the electronic band structure are investigated by band unfolding ($k$-projection) technique based on first-principles supercell calculations. Doping 20\% Fe into the LiOH layers…