The equilibrium lattice constants for various rock salt structure type compounds were predicted by an ab-initio
pseudopotential method adapted in the Vienna Ab-initio Simulation Program (VASP), and the values were compared with the
experimental latt...
The equilibrium lattice constants for various rock salt structure type compounds were predicted by an ab-initio
pseudopotential method adapted in the Vienna Ab-initio Simulation Program (VASP), and the values were compared with the
experimental lattice constants found in the literature to check the transferability of the pseudopotential of each atom. The
results clearly indicate that a well-transferable pseudopotential is essential to predict the material properties of complex ionic
systems consisting of many different kinds of atoms.