相关论文: Emerging magnetism and electronic phase separation…

We show that oxygen vacancies at titanate interfaces induce a complex multiorbital reconstruction which involves a lowering of the local symmetry and an inversion of t2g and eg orbitals resulting in the occupation of the eg orbitals of Ti…

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…

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…

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…

Creating new interfacial magnetic states with desired functionalities is attractive for fundamental studies and spintronics applications. The emergence of interfacial magnetic phases demands the fabrication of pristine interfaces and the…

We investigate the magnetic phase diagram of the two-dimensional model for e_g electrons which describes layered nickelates. One finds a generic tendency towards magnetic order accompanied by orbital polarization. For two equivalent…

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…

Solid oxygen is a unique molecular crystal whose phase diagram is mostly imposed by magnetic ordering, i.e., each crystal phase has a specific magnetic structure. However, recent experiments showed that high-pressure $\delta$-phase is…

Finding new collective electronic states in materials is one of the fundamental goals of condensed matter physics. Atomic-scale superlattices formed from transition metal oxides are a particularly appealing hunting ground for new physics.…

{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…

Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy…

Multi-orbital physics in quasi-two-dimensional electron gases (q2DEGs) triggers unique phenomena not observed in bulk materials, such as unconventional superconductivity and magnetism. Here, we investigate the mechanism of orbital selective…

Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…

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…

We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…

The phenomenon of colossal magnetoresistance in manganites is generally agreed to be a result of competition between crystal phases with different electronic, magnetic, and structural order; a competition which can be strong enough to cause…

We summarize some characteristic features of the frustrated magnetic interactions in spin-orbital models adequate for cubic transition metal oxides with orbital degeneracy. A generic tendency towards dimerization, found already in the…

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…

The dynamics of an F--center created by an oxygen vacancy on the $\mathrm{TiO_{2}(110)}$ rutile surface has been investigated using {\it ab initio} molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of…

We discuss, based on first principles calculations, the possibility to tune the magnetism of oxygen vacancies at the (001) surface of strontium titanate $(\mathrm{SrTiO_3}\!)$. The magnetic moment of single and clustered vacancies stemming…