Describing Interstitials in Close-packed Lattices: First-principles Study
Describing interstitial atoms in intermetallics or simple mono-atomic close-packed metals is a straightforward procedure in common full-potential calculations. One establishes a sufficiently large supercell, introduces the interstitial impurity and performs the electronic structure and total energy...
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| Format: | Doctoral Thesis |
| Language: | English |
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KTH, Tillämpad materialfysik
2011
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-47733 http://nbn-resolving.de/urn:isbn:978-91-7501-124-0 |