Abstract:Structural Classification of AB-Type Binary Compounds​

U. Walzer. Structural Classification of AB-type binary compounds. Phys. Status Solidi (b), 163:61-74, 1991.

Structural Classification of AB-Type Binary Compounds

U. Walzer

Zentralinstitut für Physik der Erde, Institutsteil Jena
Burgweg 11, O-6900 Jena, Germany.

Abstract

At first, a review is given on how structure maps for the prediction of the space group and structure type of AB-type binary compounds can be designed with the help of semiempirical theories. Then, two ab-initio pseudopotential theories are compared in detail. The all-electron single-particle equation and the spin-density-functional formalism form the starting point for both theories. While transferability is aimed at in both theories, the conditions imposed differ in some respects. Theory A uses the Schrödinger equation as a starting point. The crossing points of a screened pseudopotential are employed as characteristic quantities. The structure energy is dominated by s-p electrons, even in the case of the compounds of two transition metals. Theory B is based on the Dirac equations and takes into account spin-orbit effects which are relevant for heavier elements. The coordinates of the minima of the bare-ion potentials serve as characteristic radii and energies. In both cases, a good separation of the structure types is achieved. For theory B, in addition, a few predictions concerning lattice constant, a, and the melting temperature are represented graphically.

Key words: solid-state physics, metals, binary compounds, structure map, space group, pseudopotential, spin-density-functional formalism, Schrödinger equation, s-p electrons, transition metal, Dirac equation, spin-orbit effects, angular momentum quantum number, Periodic Table, melting temperature, crystal lattice, d-electrons, quantum number, quantum mechanics, high pressure, equation of state.
[Reprint-PDF]pdf, 1 mb · en