Related papers: Oxide superlattices with alternating p and n inter…
The electric and magnetic properties of (BaTiO$_3$)$_n$/(CaMnO$_3$)$_n$ short-period superlattices are studied by the first-principles calculations. The local electric polarizations in the CaMnO$_3$ layers are significant, comparable to…
The properties of functional oxide heterostructures are strongly influenced by the physics governing their interfaces. Modern deposition techniques allow us to accurately engineer the interface physics through the growth of atomically…
We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a superlattice and use first-principles calculations to investigate its basic properties. Our computational analysis shows that the structure, which consists of repeated…
A theory of heterostructures comprised of LaTiO$_3$ (a Mott insulator) and SrTiO$_3$ (a band insulator) is presented. The band structure of the Ti $d$% -electrons is treated with a nearest neighbor tight-binding approximation; the electric…
First-principles density functional calculations demonstrate that a spin-polarized two-dimensional conducting state can be realized at the interface between two non-magnetic band insulators. The (001) surface of the diamagnetic insulator…
Using first principles calculations, we determined the epitaxial-strain dependence of the ground state of the 1:1 SrCrO$_3$/SrTiO$_3$ superlattice. The superlattice layering leads to significant changes in the electronic states near the…
The Mott transistor is a paradigm for a new class of electronic devices---often referred to by the term Mottronics---, which are based on charge correlations between the electrons. Since correlation-induced insulating phases of most oxide…
Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…
We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
The competition between collective quantum phases in materials with strongly correlated electrons depends sensitively on the dimensionality of the electron system, which is difficult to control by standard solid-state chemistry. We have…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
Motivated by experiments on atomically smooth layers of LaTiO$_3$, a Mott insulator, sandwiched between layers of SrTiO$_3$, a band insulator, a simple model for such heterostructures is studied using quasi one-dimensional lattices and the…
Superlattices (SLs) consisted of alternating Bi2Se3 and In2Se3 layers are grown on Si(111) by molecular-beam epitaxy. Bi2Se3, a three-dimensional topological insulator (TI), showed good chemical and structural compatibility with In2Se3, a…
Novel electronic systems forming at oxide interfaces comprise a class of new materials with a wide array of potential applications. A high mobility electron system forms at the LaAlO$_3$/SrTiO$_3$ interface and, strikingly, both…
We report on surface effects on the electronic properties of interfaces in epitaxial LaAlO$_3$/SrTiO$_3$ heterostructures. Our results are based on first-principles electronic structure calculations for well-relaxed multilayer…
Infinite-layer nickelate thin films materialize an intriguing new platform for high-temperature unconventional superconductivity, with LaNiO$_2$/SrTiO$_3$ as reference setup. We discuss the relative stability of the elementary interfaces of…
Interfaces between complex oxides constitute a unique playground for 2D electron systems (2DES), where superconductivity and magnetism can arise from combinations of bulk insulators. The 2DES at the LaAlO3/SrTiO3 interface is one of the…
We use density functional theory calculations to show that the LaAlO3|SrTiO3 interface between insulating perovskite oxides is borderline in satisfying the Stoner criterion for itinerant ferromagnetism and explore other oxide combinations…
By using first-principles density functional theory calculations for (LaNiO3)m/(SrTiO3)n superlattices, we report a systematic way of electronic response to the interface geometry. It is found that Fermi level density of states of metallic…