Date of Award

1987

Document Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

Department

Physics and Astronomy

First Advisor

Joseph Callaway

Abstract

The electronic band structure, magnetic moment, and density of states of bcc and fcc manganese are calculated as a function of the lattice constant, using the LCGO method, on the local density approximation. For bcc manganese, two magnetic phases were found: a low moment state (m $\simeq$ 1 $\mu\sb{\rm B}$) and a high moment state (m $\ge$ 2.4 $\mu\sb{\rm B}$). For a small range of lattice constants (a = 5.9 to 6.025 a.u.), two local minima of the energy can coexist, yielding two different values of the moment for the same lattice constant. For fcc manganese, two phases were found: a zero moment state for a less than about 7.25 a.u. and a high moment state (m $\ge$ 1.88 $\mu\sb{\rm B}$). Both phase transitions are described in detail in terms of the band structure.

Pages

82

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