Related papers: Interfacial charge-transfer in 3d/5d complex oxide…
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…
Electric-field effect control of two-dimensional electron gases (2-DEG) has enabled the exploration of nanoscale electron quantum transport in semiconductors. Beyond these classical materials, transition metal-oxide-based structures have…
Oxide heterostructures and superlattices have attracted a great deal of attention in recent years owing to the rich exotic properties encountered at their interfaces. We focus on the potential of tunable correlated oxides by investigating…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising platforms for low dimensional superconductivity. However, in conventional intercalated systems, achieving a high superconducting transition temperature (Tc) often…
Heterostructure materials form the basis of much of modern electronics, from transistors to lasers and light-emitting diodes. Recent years have seen a renewed focus on creating heterostructures through the vertical integration of…
The multi-scale computational method of combining first-principles calculation and finite element electromagnetic simulations is used to study plasmon-enhanced interlayer charge transfer (ICT) exciton of 2D lateral and van der Waals…
We employed first-principles density functional theory calculations guided by group-theoretical analysis and demonstrated the control of insulator-metal-insulator transition, polarization and two sublattice magnetization in…
We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…
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…
In complex materials observed electronic phases and transitions between them often involves coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are…
Superlattice engineering is a powerful way to tune the transport properties of a material. In this work we show that magnetotransport can be modified by superlattices in 3D materials based on the relative symmetry between the Fermi-surface…
The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground…
Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these…
Driving quantum phase transitions in the 3D topological insulators offers pathways to tuning the topological states and their properties. We use DFT-based calculations to systematically investigate topological phase transitions in…
New blends of simply synthesized quasi two-dimensional (quasi-2D) hydrophobic perovskite semiconductors, employed in high performance light emitting diodes (LEDs) which function due to excitonic energy transfer effects, are reported. These…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
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…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
The relativistic Mott insulator Sr2IrO4 driven by large spin-orbit interaction is known for the Jeff = 1/2 antiferromagnetic state which closely resembles the electronic structure of parent compounds of superconducting cuprates. Here, we…
The interlayer spin correlations in the magnetic/non-magnetic semiconductor superlattices are reviewed. The experimental evidences of interlayer exchange coupling in different all-semiconductor structures, based on neutronographic and…