ИСТИНА

Elaborating descriptors for fast and reliable prediction of electronic structure in semiconducting materials is of primary importance for their efficient screening for practical applications. A number of electronic properties, for non-degenerate states, has a one-to-one correspondence with the electron density, which is a function of chemical composition and crystal structure. Topological analysis of electron density within Quantum Theory of Atoms-in-Molecules (QTAIM) allows to quantify electron density features and provides descriptors, which can be further used for evaluation of electronic structure parameters. In the current work, we demonstrate that band gaps in perovskite compounds are correlated with the electron density at the bond critical points. This allows to use PBE-based descriptors for fast evaluation of quantities obtainable with more resource-demanding methods, such as hybrid functionals or GW. Moreover, observed correlations enable a direct prediction of experimental band gaps for yet unsynthesized perovskites using topological descriptors [1]. References: 1.Syzgantseva, M.A.; Syzgantseva, O.A. // Theoretical Chemistry Accounts. 2019, 138, 52.