Complex oxides are record holder materials for many phenomena, including ferroelectricity,
piezoelectricity, superconductivity and multiferroicity. Complex oxides often have competing …

Heteroanionic materials leverage the advantages offered by two different anions
coordinating the same or different cations to realize unanticipated or enhanced electronic …

We use a combination of symmetry analysis and high-throughput density functional theory
calculations to search for new ferroelectric materials. We use two search strategies to …

The use of superlattices is an attractive method to improve the stability and optoelectronic
properties for enhanced photovoltaic performance. In this study, we construct ten …

The structure and properties of the 1∶ 1 superlattice of LaVO 3 and SrVO 3 are investigated
with a first-principles density-functional-theory-plus-U (DFT+ U) method. The lowest energy …

The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO 3 and
PbTiO 3 (STO/PTO) is determined by using first principles density functional theory …

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 …

We design a compound belonging to a class of materials designated as polar half-metallic
ferromagnets, where a 100% spin polarization coexists with polar distortions that globally lift …

In the first-principles bulk-layer model the superlattice structure and polarization are
determined by first-principles computation of the bulk responses of the constituents to the …

Balancing polar vortices and stripes | Nature Materials Skip to main content Thank you for
visiting nature.com. You are using a browser version with limited support for CSS. To obtain the …