First-principles calculations as a tool for structure validation in electron crystallography
Abstract
The metal-rich structures of Ti[11]Se[4] and Ti[45]Se[16], which were determined by electron crystallography, have been validated by means of total energy calculations within the non-local density functional theory (program CASTEP). The calculations proved the correctness of the structures and yielded slightly improved lattice parameters and atomic coordinates for both compounds.
- Publication:
-
Acta Crystallographica Section A
- Pub Date:
- January 2004
- DOI:
- Bibcode:
- 2004AcCrA..60...75W