Hybrid functionals applied to perovskites

作者：Franchini Cesare^*

来源：Journal of Physics: Condensed Matter , 2014, 26(25): 253202.

DOI：10.1088/0953-8984/26/25/253202

• transition metal oxides
• electronic structure
• hybrid functionals
• perovskite

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 solid state problems which are not accurately accessible by standard density functional theory. In particular, the upsurge of interest in transition metal perovskite-based compounds, motivated by their technological relevance and functional ductility, has incentivized the use of hybrid functionals for realistic applications, as hybrid functionals appear to be capable of capturing the complex correlated physics of this class of oxide material, characterized by a subtle coupling between several competing interactions (lattice, orbital, spin). Here we present a map of recent applications of hybrid functionals to perovskites, aiming to cover an ample spectra of cases, including the 'classical' 3d compounds (manganites, titanates, nickelates, ferrites, etc.), less conventional examples from the the 4d (technetiates) and 5d (iridates) series, and the (non-transition metal) sp perovskite BaBiO3. We focus our attention on the technical aspects of the hybrid functional formalism, such as the role of the mixing and (for range-separated hybrids) screening parameters, and on an extended array of physical phenomena: pressure-and doping-induced insulator-to-metal and structural phase transitions, multiferroism, surface and interface effects, charge ordering and localization effects, and spin-orbit coupling.

• 出版日期2014-6-25