相关论文: Orbital Polarization in Strained LaNiO$_{3}$: Stru…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
We carried out a joint theoretical and experimental study of the polarization of high-order harmonics generated from ZnO by intense infrared laser pulses. Experimentally we found that the dependence of parallel and perpendicular…
PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the…
By combining ab initio simulations including an on-site Coulomb repulsion term and Boltzmann theory, we explore the thermoelectric properties of (LaNiO$_3$)$_n$/(LaAlO$_3$)$_n$(001) superlattices ($n=1,3$) and identify a strong dependence…
We show that in transition metal compounds containing structural metal dimers there may exist in the presence of different orbitals a special state with partial formation of singlets by electrons on one orbital, while others are effectively…
We present powder and single crystal X-ray diffraction data as evidence for a monoclinic distortion in the low spin (S=0) and intermediate spin state (S=1) of LaCoO3. The alternation of short and long bonds in the ab plane indicates the…
A comparative theoretical study is presented for the rhombohedral R3 and R3m phase HfO2, of two possible forms in its heavily Zr-doped ferroelectric thin films found recently in experiments. Their structural stability and polarization under…
The discovery of ambient-pressure superconductivity with $T_{c,\text{onset}} > 40$ K in {\LNO} (LNO) thin films grown on the SrLaAlO$_4$ (SLAO) substrate with compressive ($\varepsilon\approx-2\%$) epitaxial strain provides a unique…
Spin-polarization is known to lead to important {\it magnetic} and {\it optical} effects in open-shell atoms and elemental solids, but has rarely been implicated in controlling {\it structural} selectivity in compounds and alloys. Here we…
Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…
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…
Understanding the pairing mechanism in bilayer nickelate superconductors constitutes a fascinating quest. Here we investigate the intriguing interplay between Hund's rule coupling and interorbital hybridization in a two-orbital model for…
The recent discovery of high-transition temperature ($T_\mathrm{c}$) superconductivity in pressurized La$_{3}$Ni$_{2}$O$_{7}$ bulk crystals has attracted keen attention due to its characteristic energy diagram of $e_{g}$ orbitals,…
Polar distortions in solids give rise to the well-known functionality of switchable macroscopic polarisation in ferroelectrics and, when combined with strong spin-orbit coupling, can mediate giant spin splittings of electronic states. While…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
A hypothetical layered oxide La_2NiMO_6 where NiO_2 and MO_2 planes alternate along the c-axis of ABO_3 perovskite lattice is considered theoretically. Here, M denotes a trivalent cation Al, Ga,... such that MO_2 planes are insulating and…
We have synthesized epitaxial NdNiO$_{3}$ ultra-thin films in a layer-by-layer growth mode under tensile and compressive strain on SrTiO$_{3}$ (001) and LaAlO$_3$ (001), respectively. A combination of X-ray diffraction, temperature…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…
Ferroelectric thin films under epitaxial strain exhibit a variety of vortex-like topological polarization textures. To analyze them, we build on the Ginzburg-Landau-Devonshire framework and extend the previously introduced soft-domain…
Three different film systems have been systematically investigated to understand the effects of strain and substrate constraint on the phase transitions of perovskite films. In SrTiO$_3$ films, the phase transition temperature T$_C$ was…