Related papers: Local correlations and hole doping in NiO: a dynam…
The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…
Detailed understanding of the role of single dopant atoms in host materials has been crucial for the continuing miniaturization in the semiconductor industry as local charging and trapping of electrons can completely change the behaviour of…
Since the discovery of superconductivity in infinite-layer nickelates, there have been extensive efforts to unravel their electronic structure and pairing mechanism. In particular, understanding how the electronic structure evolves with…
To understand the link between doping and electronic properties in high temperature superconductors, we report first-principles calculations on the oxygen doping effect for the single layer cuprate HgBa$_2$CuO$_{4+\delta}$. The doping…
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 derive a model for the highest occupied molecular orbital band of a C60 crystal which includes on-site electron-electron interactions. The form of the interactions are based on the icosahedral symmetry of the C60 molecule together with a…
Although $\beta$-TeO$_2$ is a promising $p$-type transparent conducting oxide (TCO) due to the large optical gap ($\sim$ 3.7 eV) and a light effective hole mass, its hole dopability still remains unexplored. In this work, electronic…
The recent discovery of superconductivity in hole-doped NdNiO$_2$ thin films has captivated the condensed matter physics community. Such compounds with a formal Ni$^+$ valence have been theoretically proposed as possible analogues of the…
The electrochromic response of Ni-deficient NiO is governed by vacancy-mediated electronic processes that can be strongly influenced by dopant chemistry and lattice deformation. Using density functional theory, we systematically…
Understanding the physics of doping a charge transfer insulator is the most important problem in high-temperature superconductivity. In this work, we show that an in-gap bound state emerges from the localized hole of the doped charge…
Using the DFT+dynamical mean-field theory approach we study the effects of electronic correlations and doping on the normal state electronic structure of the double-layer nickelate superconductor La$_3$Ni$_2$O$_7$ under pressure. In…
The dispersion relation of a doped hole in the half-filled 2D Hubbard model is shown to follow a k^4 law around the (0,pi) and (pi,0) points in the Brillouin zone. Upon addition of pair-hopping processes this dispersion relation is unstable…
We characterize the positively charged exciton (X1+) in single InGaAs quantum dots using resonant laser spectroscopy. Three samples with different dopant species (Be or C as acceptors, Si as a donor) are compared. The p-doped samples…
Superconductivity with a remarkably high $T_c$ has recently been found in Sr-doped NdNiO$_2$ thin films. While this system bears strong similarities to the cuprates, some differences, such as a weaker antiferromagnetic exchange coupling and…
We present determinant quantum Monte Carlo simulations of the hole-doped single-band Hubbard-Holstein model on a square lattice, to investigate how quasiparticles emerge when doping a Mott insulator (MI) or a Peierls insulator (PI). The MI…
High-temperature superconductivity emerges in the CuO$_2$ plane upon doping a Mott insulator. To ascertain the influence of Mott physics plus short-range correlations, we solve a three-band copper-oxide model in the charge-transfer regime…
Doping dependence of the spin fluctuations and the electron correlations in the effective five-band Hubbard model for iron pnictides is investigated using the fluctuation-exchange approximation. For a moderate hole doping, we find a…
Motivated by recent reports of ambient-pressure superconductivity in La$_3$Ni$_2$O$_7$ films grown on LaSrAlO$_4$, we investigate the superconducting instability in a one-unit cell thin film using {\it ab initio} and random-phase…
Recent experimental findings show that the pairing interaction in hole-doped cuprates resides in the nodal (FS arcs) region accompanied by the separate antinodal pseudogap. A corresponding multiband model of cuprate superconductivity is…
We present a polarization resolved study of the low energy band structure in the optimally doped iron pnictide superconductor Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$ (T$_c$=37K) using angle resolved photoemission spectroscopy.…