Abstract
The phase diagram for the vacancy-ordered structures in the substoichiometric ( ) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies ( , , and ) are found to be ground state configurations. Their stability has been verified by full-potential total energy calculations of the fully relaxed structures.
- Received 29 January 2001
DOI:https://doi.org/10.1103/PhysRevLett.88.015505
©2001 American Physical Society