The field of materials discovery is undergoing an unprecedented transition from laboratory tocomputer. Behind this transition is the new ability to accurately compute material properties, especially
energetic stability, from first principles with density functional theory (DFT). However,
DFT remains computationally expensive, and DFT-based materials discovery is intractable, especially
in high...
Transition metal oxides (TMOs) like perovskites are known to be versatile for functional properties such as ferroelectricity, magnetism, optical properties, and high-temperature superconductivity, because of their sensitive coupling between atomic structure and properties. By studying and understanding the fundamental structure-property relationships present in TMOs, it is possible to strategically engineer...