Ferroelectric materials studied with linear scaling DFT

Ferroelectric materials are of great importance in various areas of information technology, and novel structures and properties are needed to enable advances. In this field, a detailed atomistic understanding of complex structures such as domain walls and graded compositions would be of enormous value. We will apply and develop linear scaling DFT (density functional theory) to enable calculations of first principles accuracy on structures with tens or hundreds of thousands of atoms, giving new insight into the properties of complex nano-structured ferroelectric systems.