Main areas of interest include: the study of interfaces both atomically sharp and with defects (vacancies) and other dopants in multilayer thin films. The characterization based on first principles methods had been limited by size considerations and by the lack of computational models able to tackle this with high accuracy. A new direction that includes electronic transport calculations based on first principles it is currently emerging. Now a direct link between the theoretical description of the fundamental properties can be established to measurable experimental quantities, thus providing a strong interchange between theoretical and experimental data. First principles calculations play a key role through its computational materials design capabilities in testing and proposing possible new materials to be used in direct applications that are better suited, cheaper and/or more stable.
While the types of materials problems amenable to these tools is becoming wider, direct applications are ranging from semiconductors to oxide and metal interfaces, modeling the whole gate stack of a CMOS transistor, understanding the tunneling transistors, contact resistance issues, Schottky barrier modulation, Fermi level de-pinning, bio-censors design, and improving the characteristics of the organic semiconductors.