The generalization from empirically determined screened pseudopotentials to self-
consistently screened ab initio pseudopotentials had led to widespread use of the method in …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

An empirical model and an ab initio calculation of the bulk moduli for covalent solids are
used to suggest possible new hard materials. The empirical model indicates that …

We began planning and writing this book in the late 1970s at the suggestion of Manuel
Cardona and Helmut Lotsch. We also received considerable en couragement and …

Semiconductor Materials presents physico-chemical, electronic, electrical, elastic,
mechanical, magnetic, optical, and other properties of a vast group of elemental, binary, and …

Transport in molecular electronic devices is different from that in semiconductor mesoscopic
devices in two important aspects:(1) the effect of the electronic structure and (2) the effect of …

We present a first-principles pseudopotential study of the structural and electronic properties
of β-Si 3 N 4 and the hypothetical compound β-C 3 N 4. β-C 3 N 4, which is C 3 N 4 in the β …

Knowledge of the dynamics of many-electron systems is of fundamental importance to all
disciplines of condensed matter physics. A very effective access to electron dynamics is …

The results of a pseudopotential local-orbital calculation on the recently synthesized hybrid
of graphite and hexagonal BN, BC 2 N, are presented. Three possible atomic arrangements …

Using a basis set of∼ 3580 plane waves, we perform ab initio self-consistent calculations of
the energy bands and cohesive energy of B 12 C 3. Calculating stresses and forces, both …