Nanoscale physics has emerged as an important new research area with many potential technology applications. With support from a Basic Energy Sciences (BES) program, entitled "Growth and Formation of Advanced Heterointerfaces," we are carrying out a number of joint theoretical and experimental studies. The mandate for the program is to integrate state-of-the-art theoretical and experimental surface and interface physics activities. Recent projects include joint studies of the electronic structure of Pt-silicides, the structure and stability of Ge nanoparticles, band mapping in hexagonal MoS2, the orbital-resolved electronic structure of CdSe nanoparticles, and the optical properties of hydrogen-terminated Si nanoparticles, among others. We are also exploring new methods for efficiently calculating the x-ray absorption spectra (XAS) of nanoparticles using the FP-LMTO method. A collaboration exists with Oleg Pankratov at the University of Erlangen-Nuremberg in Germany.
- L. X. Benedict, A. Puzder, A. J. Williamson, J. C. Grossman, G. Galli, J. E. Klepeis, J.-Y. Raty, and O. Pankratov, "Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation ," Phys. Rev. B 68, 085310 (2003).
- N. Franco, J. E. Klepeis, C. Bostedt, T. Van Buuren, C. Heske, O. Pankratov, T. A. Callcott, D. L. Ederer, and L. J. Terminello, "Experimental and theoretical electronic structure determination for PtSi ," Phys. Rev. B 68, 045116 (2003).
- L. X. Benedict, "Screening in the exchange term of the electron-hole interaction of the Bethe-Salpeter equation ," Phys. Rev. B 66, 193105 (2002).
- L. Pizzagalli, G. Galli, J. E. Klepeis, and F. Gygi, "Structure and stability of germanium nanoparticles ," Phys. Rev. B 63, 165324 (2001).
- J. E. Klepeis, O. Beckstein, O. Pankratov, and G. L. W. Hart, "Chemical bonding, elasticity, and valence force field models: A case study for alpha-Pt2Si and PtSi ," Phys. Rev. B 64, 155110 (2001).
- L. X. Benedict and E. L. Shirley, "Ab initio calculation of epsilon2(omega) including the electron-hole interaction: Application to GaN and CaF2 ," Phys. Rev. B 59, 5441 (1999).