Phenomenology of solid solubilities and ion-implantation sites: An orbital-radii approach

Abstract

The crossing points of the first-principles nonlocal screened atomic pseudopotentials of the elements were shown previously to constitute a sensitive anisotropic atomic-size scale. This scale allows systematization of the crystal structure of as many as 565 binary compounds A. Zunger, [Phys. Rev. B 22, 5839 (1980)]. In this paper we apply the same coordinates for systematizing the trends in the solid solubilities in the divalent solvents Be, Mg, Zn, Cd, Hg, and in the semiconductor solvents Si and Ge (192 data points), as well as the location of the ion-implantation sites in Be and Si (60 data points). We find that these nonempirical and atomic coordinates produce a systematization of the data that overall is equal to or better than that produced by the empirical coordinates of Miedema and Darken-Gurry which are derived from properties of the condensed phases. Furthermore, it is found that the orbital-radii coordinates which incorporate directly the effects of only the $s$ and $p$ atomic orbitals are capable of predicting the solubility trends and ion-implantation sites even for the (nonmagnetic) transition atom impurities.