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Coordination Corrected ab Initio Formation Enthalpies

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Journal Article - Open Access

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Duke University Durham United States

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The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems e.g. oxides standard density functional theory produces incorrect values. Here we propose the coordination corrected enthalpies method CCE, based on the number of nearest neighbor cationanion bonds, and also capable of correcting relative stability of polymorphs. CCE uses calculations employing the Perdew, Burke and Ernzerhof PBE, local density approximation LDA and strongly constrained and appropriately normed SCAN exchange correlation functionals, in conjunction with a quasiharmonic Debye model to treat zero-point vibrational and thermal effects. The benchmark, performed on binary and ternary oxides halides, shows very accurate room temperature results for all functionals, with the smallest mean absolute error of 2724 meVatom obtained with SCAN. The zero-point vibrational and thermal contributions to the formation enthalpies are small and with different signslargely canceling each other.

Subject Categories:

  • Thermodynamics
  • Quantum Theory and Relativity
  • Physical Chemistry

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