Electron localization : band-by-band decomposition, and application to oxides

Abstract

Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more complex than the decomposition of the spontaneous polarization (a related concept), because of the interband coupling. We show its interpretation in terms of Wannier functions and clarify the effect of the pseudopotential approximation. We treat the case of different oxides: BaO, $\alpha$-PbO, BaTiO${}_3$ and PbTiO${}_3$. We also investigate the variation of the localization tensor during the ferroelectric phase transitions of BaTiO${}_3$ as well as its relationship with the Born effective charges.

References in corpus (1)

• Electron localization in the insulating state: application to crystalline semiconductors

Cited by in corpus (5)

• The Insulating State of Matter: A Geometrical Theory
• Origin of the Counterintuitive Dynamic Charge in the Transition-Metal Dichalcogenides
• Geometric phases and Wannier functions of Bloch electrons in 1-dimension
• Kohn's localisation in disordered fermionic systems with and without interactions
• Optical bounds on many-electron localization