Miguel Borinaga´s PhD Thesis Defence "Hydrogen and lithium under high pressure. Superconductivity and other emerging properties"
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Miguel Borinaga´s PhD Thesis Defence "Hydrogen and lithium under high pressure. Superconductivity and other emerging properties"

******Supervisors:** A. Bergara and I. Errea **
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**Research group: **Materials Computation and Theory group
**Summary**
In this thesis we present a first-principles analysis of the electronic,
vibrational and superconducting properties of solid hydrogen and lithium under
high pressure based on density functional theory (DFT). The main goal of this
thesis is to provide an accurate theoretical description of lithium and
hydrogen focusing on the regions of their respective phase diagrams where the
superconducting properties, which are still potential in the case of hydrogen,
emerge. With this in mind, we have presented electronic and vibrational
spectra along with the coupling between the electronic and nuclear subsystems
in order to obtain the superconducting properties of the analyzed materials.
While our calculations rely on the DFT framework, we have accurately included
the quantum behavior of the nuclei and anharmonic effects arising due to the
lightness of the elements. For that purpose, we have used the stochastic self-
consistent harmonic approximation, which accounts for quantum nuclear and
anharmonic effects in a non- perturvative variational way.