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The role of thermal disorder for magnetism and the α-γ transition in Cerium; Results from density-functional theory

Publication date2014
Abstract

The electronic structures of fcc Ce are calculated for large supercells with varying disorder by use of density-functional theory. Thermal disorder induces fluctuations of the amplitude of the magnetic moments and an increase the average moments in the high-volume phase. The ferro-magnetic solutions move towards lower volume than in calculations for the perfectly ordered lattice. Therefore, disorder contributes via entropy to the stabilization of the $gamma$ phase at high $T$, and it is important for an understanding of the $alpha-gamma$ transition. Core level spectroscopy would be a mean to detect disorder through the spread of Madelung shifts and local exchange splittings.

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Citation (ISO format)
JARLBORG, Thomas N. The role of thermal disorder for magnetism and the α-γ transition in Cerium; Results from density-functional theory. In: Physical review. B, Condensed matter and materials physics, 2014, vol. 89, p. 184426. doi: 10.1103/PhysRevB.89.184426
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ISSN of the journal1098-0121
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Creation06/03/2014 11:31:00 AM
First validation06/03/2014 11:31:00 AM
Update time03/14/2023 9:17:02 PM
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