Investigation of LDA+U and hybrid functional methods on the description of the electronic structure of YTiO<sub>3</sub> under high pressure
Currently, there are two main methodologies for the calculation of the electronic structure and properties of crystalline solids. Known as the Hartree-Fock Method (HF) and the Density Functional Theory (DFT) methods, they are based on two different theories for the numerical solution of the many ele...
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| Format: | Others |
| Language: | en |
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University of Saskatchewan
2007
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| Online Access: | http://library.usask.ca/theses/available/etd-12042007-134843/ |