233 citations · 270 across the 7 of their papers we have counts for
4 papers · 1 filter
Efficient method to calculate total energies of large nanoclusters
M. Yu, R. Ramprasad, G. W. Fernando +1
We present an approach to calculate total energies of nanoclusters based on first principles estimates. For very large clusters the total energy can be separated into surface, edge…
Spin-Orbit Effects in Diluted Magnetic Semiconductors
Byounghak Lee, Xavier Cartoixa, Nandini Trivedi +1
We present a theoretical study of diluted magnetic semiconductors that treats the local sp-d exchange interaction J between the itinerant carriers and the Mn d electrons within a r…
First principles study of the Si(557)-Au surface
Daniel Sanchez-Portal, Richard M. Martin
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural…
Metallization of molecular hydrogen
Martin Staedele, Richard M. Martin
We study metallization of molecular hydrogen under pressure using exact exchange (EXX) Kohn-Sham density-functional theory in order to avoid well-known underestimates of band gaps…