Related papers: Oxygen vacancy induced site-selective mott transit…
The field-effect-induced modulation of transport properties of 2-dimensional electron gases residing at the LaAlO$_3$/SrTiO$_3$ and LaGaO$_3$/SrTiO$_3$ interfaces has been investigated in a back-gate configuration. Both samples with…
Nickelates are known for their metal to insulator transition (MIT) and an unusual magnetic ordering, occurring at T=T_N\'eel. Here, we investigate thin films of SmNiO_3 subjected to different levels of epitaxial strain. We find that the…
A localized description, rather than energy bands, is appropriate for the manganite substrate. Empty substrate levels lower in energy than occupied oxygen levels indicate need for further terms beyond the Local Density Approximation. So…
Heavily oxygen deficient NdNiO$_3$ (NNO) films, which are insulating due to electron localization, contain pristine regions that undergo a hidden metal-insulator transition. Increasing oxygen content increases the connectivity of the…
The observation of metallic interface between band insulators LaAlO$_3$ and SrTiO$_3$ has led to massive efforts to understand the origin of the phenomenon as well as to search for other systems hosting such two dimensional electron gases…
The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…
Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with plasma assisted synthesis to show how O2 and H2O in the…
The nature of the metal insulator transition in thin films and superlattices of LaNiO3 with only few unit cells in thickness remains elusive despite tremendous effort. Quantum confinement and epitaxial strain have been evoked as the…
We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO$_3$ that treats charge, spin, orbital, and lattice degrees of freedom on equal footing. All model parameters, including the on-site interactions…
The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals,…
Using the DFT+dynamical mean-field theory method we revisit the pressure-temperature phase diagram of the prototypical correlated insulator NiO. We study the pressure-induced evolution of the electronic structure, magnetic state, and…
Strontium titanate, SrTiO3, a widely used substrate material for electronic oxide thin film devices, has provided many interesting features. In a combination with a similar oxide material, LaAlO3, it has recently received great interest. It…
The Ni ion in LaNiO$_2$ has the same formal ionic configuration $3d^9$ as does Cu in isostructural CaCuO$_2$, but it is reported to be nonmagnetic and probably metallic whereas CaCuO$_2$ is a magnetic insulator. From ab initio calculations…
We use density functional plus $U$ methods to study the effects of a tensile or compressive substrate strain on the charge-ordered insulating phase of LuNiO$_3$. The numerical results are analyzed in terms of a Landau energy function, with…
La1-xCaxMnO3+delta and La1-xNaxMnO3+delta samples with well defined cation molecularity and oxygen contents are analyzed with XRPD, electrical conductivity, electron paramagnetic resonance and static magnetization measurements. Point…
NiO6 octahedral tilts in the LaNiO3/SrTiO3 superlattices are quantified using position averaged convergent beam electron diffraction in scanning transmission electron microscopy. It is shown that maintaining oxygen octahedra connectivity…
In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO$_3$ have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited…
We present evidence that the metal-insulator transition (MIT) in a tensile strained NdNiO3 (NNO) film is facilitated by a redistribution of electronic density and neither requires Ni charge disproportionation nor symmetry change [1, 2].…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
The origin of simultaneous electronic, structural and magnetic transitions in bulk rare-earth nickelates ($RE$NiO$_3$) remains puzzling with multiple conflicting reports on the nature of these entangled phase transitions. Heterostructure…