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

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Published in Physical Review. B, Condensed Matter. 2014, vol. 89, p. 184426
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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Research group Groupe Giamarchi
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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, 2014, vol. 89, p. 184426. https://archive-ouverte.unige.ch/unige:37096

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Deposited on : 2014-06-03

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