Related papers: Oxygen vacancies at titanate interfaces: two-dimen…
The emergence of magnetism in otherwise nonmagnetic compounds and its underlying mechanisms have become the subject of intense research. Here we demonstrate that the nonmagnetic oxygen vacancies are responsible for an unconventional…
Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure…
Understanding the role of defects in oxide heterostructures is crucial for future materials control and functionalization. We hence study the impact of oxygen vacancies (OVs) at variable concentrations on orbital- and spin exchange in the…
Orbital reconstruction at interfaces between YBa2Cu3O6 and SrO-terminated SrTiO3 is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). The change of population of interfacial Cu 3d orbitals…
Using an effective one-band Hubbard model with disorder, we consider magnetic states of the correlated oxide interfaces, where effective hole self-doping and a magnetially ordered state emerge due to electronic and ionic reconstructions. By…
The 2DEG at the LaAlO3/SrTiO3 interface promises to add a new dimension to emerging electronic devices due to its high tunability. Defects in the form of Oxygen vacancies in titanate surfaces and interfaces, on the other hand, play a key…
Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…
In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…
In this paper we study the possible relation between the electronic and magnetic structure of the TiO2/LaAlO3 interface and the unexpected magnetism found in undoped TiO2 films grown on LaAlO$_3$. We concentrate on the role played by…
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…
Conventional two-dimensional electron gases are realized by engineering the interfaces between semiconducting compounds. In 2004, Ohtomo and Hwang discovered that an electron gas can be also realized at the interface between large gap…
Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of…
Obtaining an accurate theoretical description of the emergent phenomena in oxide heterostructures is a major challenge. Recently, intriguing paramagnetic spin and pinned orbital moments have been discovered by x-ray magnetic circular…
Using first-principles density functional theory calculations, we find a strong position and thickness dependence of the formation energy of oxygen vacancies in LaAlO3|SrTiO3 (LAO|STO) multilayers and interpret this with an analytical…
Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators these additional electrons can induce a metal-insulator transition (MIT), fundamentally altering the electronic properties of the system. Here we…
In this work we study the electronic structure and magnetism of a TiO2 film grown on another non-magnetic oxide such as a LaAlO3 (001) substrate, concentrating on the role played by structural relaxation and oxygen vacancies. Using Density…
Possible ferromagnetism induced in otherwise non-magnetic materials has been motivating intense research in complex oxide heterostructures. Here we show that a confined magnetism is realized at the interface between SrTiO3 and two…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
Oxygen greatly affects the mechanical properties of titanium. In addition, dislocations and twin boundaries influence the plastics deformation of hcp metals. As part of a systematic study of defects interactions in Ti, we investigate the…