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...
The highly flexible nature of 2D materials has led to them becoming fundamental building blocks for achieving novel device physics and potential breakthroughs in practical technologies. 2D layers can be interfaced in a wide array of methods with themselves, other 2D layered materials, or materials of entirely different type or...
Superconductivity is a fascinating manifestation of quantum mechanics on a macroscopic scale that has led to greater insights of the strongly correlated physics of a large number of interacting electrons ever since its discovery $\sim$ 100 years ago in elemental Hg. The unconventional superconductors that are based on uranium offer...
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...