We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

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 …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

Strontium titanate is seeing increasing interest in fields ranging from thin-film growth to water-
splitting catalysis and electronic devices. Although the surface structure and chemistry are of …

We have studied the surface termination of atomically flat SrTiO3 surfaces treated by
chemical etching and subsequent thermal annealing, for all commercially available …

We report on the formation of a two-dimensional electron gas (2DEG) at the bare surface of
(111) oriented SrTiO 3. Angle resolved photoemission experiments reveal highly itinerant …

After being used for years in the chemistry community to describe molecular properties,
hybrid functionals have been increasingly and successfully employed for a wide range of …

Scientific interest in atomically controlled layer-by-layer fabrication of transition metal oxide
thin films and heterostructures has increased intensely in recent decades for basic physics …

The structure of the SrTiO 3 (001)(13× 13) R 33.7° surface reconstruction has been
determined using transmission electron diffraction combined with direct methods and …

Material design and synthesis have made tremendous impacts in the scientific community by
unleashing a material's true potential via enhanced properties and applications. Over the …