Self-consistent local-spin-density total-energy calculations for ${\mathrm{Cr}}_{2}$ and ${\mathrm{Mo}}_{2}$ yield ${^{1}\ensuremath{\Sigma}_{\mathrm{g}}}^{+}$ ground states wit...
A variety of possible chemisorption models has been investigated for the K/Si(001)2×1 interface by use of the local-density formalism and the discrete variational method to carr...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTBonding of noble metals to semiconductor surfaces: first-principles calculations of copper and silver on silicon(111)Shih Hung Chou, ...
We present results of ab initio simulations of the effect of hydrostatic pressure on the electronic structure, lattice parameters, and electric-field gradients (EFG) for hcp Zn ...
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