P. Bo, O. , S. Bs, C. O. Bo, and B. Ainsi, La configuration O est légèrement plus stable que BO avec PW(2), contrairementàcontrairementà PW(1) et SIESTA o` u la configuration BO est la plus stable. Par ailleurs, la stabilité relative des auto-interstitiels est la même entre SIESTA et PW(b) est reportée la stabilité relative des auto-interstitiels en fonction de la configuration O. Les résultats SIESTA sont très proches de ceux obtenus en ondes planes avec une légère différence pour S et un excellent accord entre PW(1) et SIESTA pour, pas de différence significative entre les résultats en ondes planes et les résultats obtenus avec SIESTA. La même analyse peutêtrepeutêtre faite pour des calculs effectués en LDA. La stabilité relative des auto-interstitiels est similaire entre un résultat obtenu avec SIESTA et un résultat obtenu en ondes planes. Par contre la différence d'´ energie de formation entre SIESTA et ondes planes est bien plus importante en LDA

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