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...

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Bibliographic Details
Main Author: Li, Sa
Format: Doctoral Thesis
Language:English
Published: Uppsala universitet, Fysiska institutionen 2004
Subjects:
DFT
MAX
EOS
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4274
http://nbn-resolving.de/urn:isbn:91-554-5976-5