AFLOW-CCE for the thermodynamics of ionic materials

Rico Friedrich; Stefano Curtarolo

doi:10.1063/5.0184917

AFLOW-CCE for the thermodynamics of ionic materials

J Chem Phys. 2024 Jan 28;160(4):042501. doi: 10.1063/5.0184917.

Authors

Rico Friedrich^{1

2

3}, Stefano Curtarolo^{3

4}

Affiliations

¹ Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany.
² Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany.
³ Center for Autonomous Materials Design, Duke University, Durham, North Carolina 27708, USA.
⁴ Materials Science, Electrical Engineering, and Physics, Duke University, Durham, North Carolina 27708, USA.

PMID: 38276957
DOI: 10.1063/5.0184917

Abstract

Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials, such as oxides and nitrides. Thus, insightful correction schemes as given by the coordination corrected enthalpies (CCE) method, based on an intuitive parametrization of DFT errors with respect to coordination numbers and cation oxidation states, present a simple, yet accurate solution to enable materials stability assessments. Here, we illustrate the computational capabilities of our AFLOW-CCE software by utilizing our previous results for oxides and introducing new results for nitrides. The implementation reduces the deviations between theory and experiment to the order of the room temperature thermal energy scale, i.e., ∼25 meV/atom. The automated corrections for both materials classes are freely available within the AFLOW ecosystem via the AFLOW-CCE module, requiring only structural inputs.