Browsing Faculty of Graduate Studies Online Theses by Subject "Density functional theory"
Now showing items 1-3 of 3
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LITHIUM AND OXYGEN UNDER HIGH PRESSURE: FINITE-T PHASE STABILITY AND MELTING
(2015)Understanding the phase diagram of materials as a function of pressure and temperature is one of the most fundamental problems in condensed matter physics. When materials are compressed, modifications of their electronic ... -
On the thermoelectric efficiency of warped electronic band structures: A comparison of the predictions of common scattering approximations
(2019-12-16)Within the linear response regime, calculation of a material’s thermoelectric transport parameters requires detailed knowledge of both the electronic band structure and the electronic scattering rates. While it is possible ... -
UNDERSTANDING AND PREVENTING LIFETIME FAILURE IN LITHIUM-ION BATTERIES
(2021-08-24)Researchers are rushing to improve the lifetime, energy density, and cost of lithium-ion batteries as their production grows to match increasing demand. They can achieve these goals by finding new electrolyte additives ...