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Ab initio cluster calculations of Co3+ spin states in RBaCo2O5.5 (R=Ho, Gd)

Abstract

Two types of oxygen-deficient perovskites RBaCo2O5.5(R=Ho,Gd) related to the “122” type structure (a p × 2a p × 2a p ) have been studied on the basis of ab initio cluster calculations. We consider the peculiar behavior of the trivalent ions Co3+(3d 6) in either octahedral or pyramidal oxygen coordinations, which is related to a structural first-order phase transition in both compounds. Relative energy positions of low spin (LS, S = 0), intermediate spin (IS, S = 1) and high spin (HS, S = 2) electron configurations are calculated for the low-and high-temperature lattice structures of RBaCo2O5.5. A combined analysis of the calculated results and experimental structural data leads to a simple model that captures the most prominent features of the phase transition common to both compounds.

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Correspondence to L. Siurakshina.

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Siurakshina, L., Paulus, B. & Yushankhai, V. Ab initio cluster calculations of Co3+ spin states in RBaCo2O5.5 (R=Ho, Gd). Eur. Phys. J. B 63, 445–450 (2008). https://doi.org/10.1140/epjb/e2008-00263-1

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  • DOI: https://doi.org/10.1140/epjb/e2008-00263-1

PACS

  • 64.60.Ej
  • 71.70.-d Level splitting and interactions
  • 71.15.-m Methods of electronic structure calculations