We study the effects of vibrations in the Pd₃ system using first-principles pseudopotential calculations. We find that upon disordering from the DO₂₂ phase, the decreases by 0.07kB. We explain our results in terms of atomic relaxations and size effects. / Singapore-MIT Alliance (SMA)
| Identifer | oai:union.ndltd.org:MIT/oai:dspace.mit.edu:1721.1/3992 |
| Date | 01 1900 |
| Creators | van de Walle, Axel, Morgan, Dane, Wu, Eric, Ceder, Gerbrand |
| Source Sets | M.I.T. Theses and Dissertation |
| Language | en_US |
| Detected Language | English |
| Type | Article |
| Format | 163297 bytes, application/pdf |
| Relation | Advanced Materials for Micro- and Nano-Systems (AMMNS); |
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