Abstract: The application of a pseudopotential approach to the physics of binary intermetallic compounds

U. Walzer. The application of a pseudopotential approach to the physics of binary intermetallic compounds. High Temp. - High Pressures, 24:23-24, 1992.

The application of a pseudopotential approach to the physics of binary intermetallic compounds

U. Walzer

Institut für Geowissenschaften, Universität Jena
Burgweg 11, 6900 Jena, Germany

Abstract

A pseudopotential theory has been developed further and used for intermetallic compounds and alloys. This approach is based on relativistic quantum mechanics. l-dependent radii and characteristic pseudopotential constants have been newly obtained by means of this theory. They, and two other dual coordinates that can be derived from them, were used to produce plots with the aid of a computer. Through the combination of the theoretical characteristic quantities, the diagrams obtained make it possible to predict the space group and structure type of as yet undiscovered or unmeasured binary compounds, and to estimate the size of the lattice constants in a simple way. Measured data from 1364 substances were used for verification.

Key words: solid-state physics, metals, pseudopotential, intermetallic compounds, alloys, quantum mechanics, l-dependent radii, space group, structure type, binary compounds, lattice constants, Dirac equation, Schrödinger equation, quantum number, exchange energy, exchange-correlation energy, transition metal, exchange-correlation potential, overlap matrix, total energy, spin-orbit effects, space group, crystal lattice, compounds, radius- potential plot, high pressure, equation of state

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