Abstract
As an extension of our previous study of a single Li impurity in KTaO3, we applied the semi-empirical method of the intermediate neglect of differential overlap (INDO) based on the Hartree-Fock formalism for the study of interaction between Li impurities in KTaO3. The calculations have been done using the 6 × 3 × 3 supercells (containing up to 270 atoms), and the possible implications of limited supercell size discussed. The comparison is made with the data available from the shell model calculations by Stachiotti et al. The interacting energy of two Li impurities is estimated as a function of their relative distance and orientation. The lattice relaxation effect is studied for the case of nearest Li impurities and found to enhance the interaction energy from 62 to 105 meV.
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.
