Abstract
Charge ordering in Yb 4 As 3 and Sm 3 Te 4 , complementary f -electron compounds with the same crystalline structure, is investigated on the basis of a Coulomb lattice gas model; the Coulomb interactions between ions are fully taken into account within a classical treatment. The Madelung energy of the system at finite temperatures is calculated with a Monte Carlo (MC) method simulating the Boltzmann distribution of multivalent cations on equivalent lattice sites. The unit cell for the MC simulations is extended to contain 32 molecular formulas in it. The model is successful in distinguishing the two mixed-valence compounds with different characteristics of charge ordering. Yb 4 As 3 shows a phase transition (Verwey transition) due to charge ordering while Sm 3 Te 4 continuously freezes into a glassy state on cooling.
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