Computational Studies of Oxidation States, Polar Ferroelectric Films, and Defects
نویسندگان
چکیده
Quantum mechanical simulation is an invaluable tool for studying material properties and behaviors due to its versatility and ability to probe properties not easily accessible in experiments. Employing the computational power of high performance HPCMP supercomputers, we investigated the oxidation states of ions in insulating solids, the stabilization of highly-polar PbTiO3 films, and defects in SONAR related materials. The ability to identify oxidation states guides our understanding of the behavior of the materials under investigation, providing great potential to design functional materials from an atomic level.
منابع مشابه
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