Configurational electronic entropy and the phase diagram of mixed-valence oxides: the case of Li$_x$FePO$_4$

Details Configurational electronic entropy and the phase diagram of mixed-valence oxides: the case of Li$_x$FePO$_4$ Configurational electronic entropy and the phase diagram of mixed-valence oxides: the case of Li$_x$FePO$_4$

2006-12-06

arxiv.org/abs/cond-mat/0612163v1

PRL 97, 155704 (2006)

Physics

Condensed Matter

Materials Science

4 figures

Scientific paper

10.1103/PhysRevLett.97.155704

We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from low-T ordered or immiscible states are almost always driven by configurational disorder (i.e. random occupation of lattice sites by multiple species), in FePO$_4$--LiFePO$_4$ the formation of a solid solution is almost entirely driven by electronic, rather than ionic configurational entropy. We argue that such an electronic entropic mechanism may be relevant to most other mixed-valence systems.

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