BULK STRUCTURAL-PROPERTIES OF MO - PLANE-WAVE-BASIS PSEUDOPOTENTIAL STUDY WITH A PARTIAL-CORE-CORRECTION SCHEME

Abstract

The structural properties of body-centered-cubic Mo are studied using a plane-wave basis and norm-conserving pseudopotential scheme with partial-core correction. We find that the equilibrium lattice constants, bulk moduli, and cohesive energies converge very rapidly as the partial-core cutoff radius decreases and thus a relatively large partial-core cutoff radius (and the corresponding smoother partial-core density) can be used in solid-state calculations. In addition, since the numerical description of the structural properties converges with the present plane-wave basis with the kinetic-energy cutoff up to E(pw) = 50 Ry, our results are useful for isolating the convergence problem in the previous studies employing nonorthogonal bases.