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Filtering by: Contributor Marquart, Grant Subject Antiferromagnetism

Electronic structures and magnetic properties of iron in various magnetic states and structural phases

Creator:

Peng, Songshi S.

Abstract:

Total energy calculations based on density functional theory are generally a good approach to obtain the properties of solids. The local density approximation (LDA) is widely used for calculating the ground state properties of electronic systems; for excited states the errors are in general unknown. The important aspects of LDA...

Resource Type:

Dissertation

Full Text:

, the Marquart algorithm, uses : (Anm+ X8nm) em = gn; for n=1, 2, ... m The advantage of the modified