Abstract
We investigate the interplay between lattice distortion, bond formation and orbital ordering in A TiO 3 ( A = La , Y) perovskites using full-potential density-functional calculations and ELF analysis. It is shown that the lattice distortion implies a dramatic reorganization of the bonds between A cations and oxygen on the one hand, and titanium and oxygen on the other hand. Along the series cubic LaTiO 3, orthorhombic LaTiO 3, orthorhombic YTiO 3 an increasing asymmetrization of the environment of Ti is taking place. We show that changes in chemical bonding are relevant for lifting the degeneracy of Ti 3d orbitals across the metal–insulator transition and we sketch the use of the ELF to visualize orbital ordering.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
