Related papers: Interfacial doping in LaVO$_3$/SrVO$_3$ multilayer…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
The possibility of controlling the interfacial properties of artificial oxide heterostructures is still attracting researchers in the field of materials engineering. Here, we used surface sensitive techniques and high-resolution…
Recent quasi-2D systems with judicious exploitation of the atomic monolayer or few-layer architecture exhibit unprecedented physical properties that challenge the conventional wisdom on the condensed matter physics. Here we show that the…
The Mott-insulating distorted perovskite SmTiO$_3$, doped with a single SrO layer in a quantum-well architecture is studied by the combination of density functional theory with dynamical mean-field theory. A rich correlated electronic…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
Superlattices of correlated oxides have been used to explore interfacial effects and to achieve additional control over the physical properties of individual constituents. In this work, we present a first-principles perspective of the…
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
In GO/MoSe2 semiconductor heterostructure, we have demonstrated a subtle control on the doping dynamics by modulating interlayer coupling through the combination of strain-reducing relative rotation of the constituting layers and variation…
There has been a long-standing debate on the coexistence between itinerant electrons and localized spins in the PdCrO$_2$ delafossite. By means of the charge self-consistent combination of density functional theory and dynamical mean-field…
The evolution of the atomic structure of LaAlO3 grown on SrTiO3 was investigated using surface x-ray diffraction in conjunction with model-independent, phase-retrieval algorithms between two and five monolayers film thickness. A…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…
Charge redistribution in high-Tc superconductors due to structural defects or interfaces is known to be crucial for electronic applications as the band structure is modified on a local scale. In order to investigate these effects in more…
We study surface plasmons localized on interfaces between topologically trivial and topologically non-trivial time reversal invariant materials in three dimensions. For the interface between a metal and a topological insulator the magnetic…
We employ a density-functional theory plus dynamical mean-field theory framework to investigate the correlated electronic structure of the alternating single-layer trilayer (1313) polymorph of La$_3$Ni$_2$O$_7$ under pressure. At ambient…
We report on first principles calculations of the electronic structure of La$_{0.7}$Sr$_{0.3}$MnO$_{3}$/SrTiO$_{3}$ junction with two possible types of interface terminations. We find that the La$_{0.7}$Sr$_{0.3}$O/TiO$_{2}$ interface…
Transition-metal oxides (TMOs) exhibit many emergent phenomena ranging from high-temperature super- conductivity and giant magnetoresistance to magnetism and ferroelectricity. When TMOs are interfaced with each other, new…
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…
Perovskite oxide interfaces have attracted tremendous research interest for their fundamental physics and promising all-oxide electronics applications. Here, based on first-principles calculations, we propose a novel surface La interstitial…