21 datasets found

Super-exchange most often leads to antiferromagnetism in transition-metal perovskite oxides, yet ferromagnetism or ferrimagnetism would be preferred for many applications, for...

Recently a highly ordered Moiré dislocation lattice was identified at the interface between a SrTiO₃ (STO) thin film and the (LaAlO₃)₀.₃(Sr₂TaAlO₆)₀.₇ (LSAT) substrate. A...

We study the dynamics of photoinduced charge carriers in semirealistic models of LaVO3 and YTiO3 polar heterostructures. It is shown that two types of impact ionization...

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...

Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed...

Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides....

We use density-functional theory plus dynamical mean-field theory to demonstrate the emergence of a metallic layer at the interface between the two Mott insulators LaTiO3 and...

The origin of the metal-to-insulator transition (MIT) in RNiO3 perovskites with R = trivalent 4 f ion has challenged the condensed matter research community for almost three...

We explore the transition to a charge-disproportionated insulating phase in a five-orbital cubic tight-binding model applicable to transition-metal perovskites with a formal d^4...

The reliable ab-initio description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which...

We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO3 (SMO) thin films using density functional theory (DFT) calculations. This is...

Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed...

We present a potential explanation for the strain-induced metal-insulator transition that has recently been observed in thin films of SrCrO₃ using density-functional theory...

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),...

Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this...

The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show...

We perform a systematic ab initio study of the electronic structure of Sr(V,Mo,Mn)O3 perovskites, using the parameter-free GW+EDMFT method. This approach self-consistently...

In this paper we use density functional theory combined with dynamical mean-field theory (DFT+DMFT) to study interface effects between the correlated metal CaVO3 and the two...

The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show...

Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery...