相关论文: Interfacial doping in LaVO$_3$/SrVO$_3$ multilayer…

We study the effects of dilute La and Rh doping on the electronic structure of the relativistic Mott insulator Sr$_2$IrO$_4$ using fully relativistic and magnetically non-collinear density functional theory with the inclusion of an on-site…

It is shown that LaTiO_3 in superlattices with SrTiO_3 is not a Mott insulator but a strongly correlated metal. The tetragonal lattice geometry imposed by the SrTiO_3 substrate leads to an increase of the Ti 3d t2g band width and a reversal…

The introduction of manganite buffer layers, La7/8Sr1/8MnO3 (LSMO) in particular, at the metallic interface between SrTiO3 (STO) and another band insulator suppresses the carrier density of the interfacial two-dimensional electron gas…

We present results of combined density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, which show that the Mott insulator LaTiO3 undergoes an insulator-to-metal transition under compressive epitaxial strain of…

Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrier concentration is a tool to obtain high-temperature…

Despite many efforts to rationalize the strongly correlated electronic ground states in doped Mott insulators, the nature of the doping induced insulator to metal transition is still a subject under intensive investigation. Here we probe…

In this work, we investigate the structural, magnetic, and microwave magnetic dynamics of multilayered \([{\rm LSMO}/{\rm SRO}]_n\) heterostructures \((n = 1 \text{ and } 5)\) grown on SrTiO\(_3\) (001) substrates. X-ray diffraction…

The mechanism responsible for the extraordinary interface conductivity of LaAlO$_{3}$ on SrTiO$_{3}$ and its insulator-metal transition remains controversial. Here, using density functional theory calculations, we establish a comprehensive…

Transition metal oxide hetero-structure has great potential for multifunctional devices. However, the degraded physical properties at interface, known as dead-layer behavior, present a main obstacle for device applications. Here we present…

Ultrathin two-dimensional (2D) electronic systems at the interfaces of layered materials are highly desirable platforms for exploring of novel quantum phenomena and developing advanced device applications. Here, we investigate ultrathin…

Recent experiments have shown that transition metal oxide heterostructures such as SrTiO$_3$-based interfaces, exhibit large, gate tunable, spintronic responses. Our theoretical study showcases key factors controlling the magnitude of the…

Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement…

We investigate the effect of Na intercalation in the layered Mott insulator TiOCl within the framework of density functional theory. We show that the system remains always insulating for all studied Na concentrations, and the evolution of…

The control of chemical exchange across heterointerfaces formed between ultra-thin functional transition-metal oxide layers provides an effective route to manipulate the electronic properties of these systems. We show that cationic exchange…

Doping of a Mott insulator gives rise to a wide variety of exotic emergent states, from high-temperature superconductivity to charge, spin, and orbital orders. The physics underpinning their evolution is, however, poorly understood. A major…

Modulation of the charge carrier density in a Mott material by remote doping from a highly doped conventional band insulator is proposed to test theoretical predictions of band filling control of the Mott metal-insulator transition without…

Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…

Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…

We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…

The heterostructure consisting of the Mott insulator LaVO$_3$ and the band insulator SrTiO$_3$ is considered a promising candidate for future photovoltaic applications. Not only does the (direct) excitation gap of LaVO$_3$ match well the…