Density Functional Theory in Computational Materials Science

Density Functional Theory in Computational Materials Science

The present thesis is concerned to the application of first-principles self-consistent total-energy calculations within the density functional theory on different topics in materials science. Crystallographic phase-transitions under high-pressure has been study for TiO2, FeI2, Fe3O4, Ti, the heavy a...

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Bibliographic Details
Main Author: Osorio Guillén, Jorge Mario
Format: Doctoral Thesis
Language:English
Published: Uppsala universitet, Fysiska institutionen 2004
Subjects:
Physics
Density Functional Theory
High Pressure
Phase Transitions
Elastic Properties
Lithium Batteries
Dilute Magnetic Semiconductors
Fysik
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4496
http://nbn-resolving.de/urn:isbn:91-554-6016-X

Internet

http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4496
http://nbn-resolving.de/urn:isbn:91-554-6016-X

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