227 citations · 569 across the 9 of their papers we have counts for
8 papers
Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
Abdesalem Houari, Peter Bloechl
Recently, a first successful synthesis of the unknown bulk manganese monocarbide (MnC) has been reported. Suggested as a potential superhard material, the compound is found to crys…
Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?
Peter E. Bloechl, Christian F. J. Walther, Thomas Pruschke
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integr…
Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon
Clemens J. Foerst, Christopher R. Ashman, Karlheinz Schwarz +1
The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio m…
The chemistry of La on the Si(001) surface
Christopher R. Ashman, Clemens J. Foerst, Karlheinz Schwarz +1
This paper reports state-of-the-art electronic structure calculations of La adsorption on the Si(001) surface. We predict La chains in the low coverage limit, which condense in a s…
Heteroepitaxial growth of high-K gate oxides on silicon: insights from first-principles calculations on Zr on Si(001)
Clemens J. Foerst, Peter E. Bloechl, Karlheinz Schwarz
Metal deposition of Zr an a Si(001) surface has been studied by state-of-the-art electronic structure calculations. The energy per Zr adatom as a function of the coverage shows, th…
First-principles calculations of strontium on Si(001)
Christopher R. Ashman, Clemens J. Foerst, Karlheinz Schwarz +1
This paper reports state-of-the-art electronic structure calculations on the deposition of strontium on the technologically relevant, (001) orientated silicon surface. We identifie…