Reply to “Comment on ‘Theoretical insights into monovalent-metal-cation transmutation effects on lead-free halide double perovskites for optoelectronic applications' ”
Phys. Rev. Materials 10, 058402 – Published 19 May, 2026
DOI: https://doi.org/10.1103/h39d-4wnm
Abstract
We respond to the Comment by Xiao et al. on our work [Phys. Rev. Mater. 7, 075401 (2023)], which questions the thermodynamic stability analysis of halide double perovskites. The Comment argues that the stability assessment is affected by the choice of decomposition pathways and by the structural models used for compounds. Here we clarify that our original work evaluated thermodynamic stability through decomposition enthalpies with respect to experimentally motivated competing phases rather than formation energies relative to elemental references. We further discuss the role of alternative decomposition pathways, metastability, and experimental synthesis conditions in determining the realizability of halide double perovskites. We show that while the additional pathways considered in the Comment provide useful complementary insight, they do not invalidate the thermodynamic framework or the principal conclusions of our original study.