First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. The first part focuses on the...

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Bibliographic Details
Main Author: Kaewmaraya, Thanayut
Format: Doctoral Thesis
Language:English
Published: Uppsala universitet, Institutionen för fysik och astronomi 2015
Subjects:
Density functional theory
Pressure-induced phase transitions
Ab-initio molecular dynamic
hybrid functional
Ab-initio random structure searching
Phase change material
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-251343
http://nbn-resolving.de/urn:isbn:978-91-554-9247-2

Internet

http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-251343
http://nbn-resolving.de/urn:isbn:978-91-554-9247-2

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