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In this talk, I will discuss first principles methods for
understanding and predicting ground and excited-state phenomenon in
materials. In particular, I will talk about the physics of defects in
solids and discuss in detail two different kind of defects. The first
defect I will discuss are oxygen-related point defects in
hafnia. Hafnia is a high-k dielectric material used as a gate
dielectric in todays MOSFETs. Oxygen-related point defects are
believed to responsible for device performance issues in modern
MOSFETs. I will present our results on the stability of various
oxygen-related point defects in hafnia. The second defect I will
discuss is the negatively charged nitrogen vacancy center in
diamond. This defect is the leading candidate for realization of
individually addressable spins in the solid state for quantum
computing under ambient conditions. This is because, this defect can
be optically initialized from its ground state into an un-entangled
spin state. I will discuss our results on the electronic structure of
the negatively charged nitrogen vacancy center and put forward a
concrete optical initialization mechanism.
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