Materials Design from ab initio Calculations
This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT). Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. Different approa...
Main Author: | |
---|---|
Format: | Doctoral Thesis |
Language: | English |
Published: |
Uppsala universitet, Fysiska institutionen
2004
|
Subjects: | |
Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4274 http://nbn-resolving.de/urn:isbn:91-554-5976-5 |