Revisiting the Configurations of Hydrogen Impurities in SrTiO₃: Insights from First-Principles Local Vibrational Mode Calculations.

ABSTRACT: The specific configurations of the hydrogen impurities in SrTiO₃ (STO) are still ambiguous. In this study, we systematically investigate the configurations and vibrational properties of hydrogen impurities in cubic STO using first-principles local vibrational mode calculations. Employing the appropriate hybrid exchange correlation functional with the fraction of exact exchange setting to 0.2, we revisit the interstitial hydrogen (H_i), neutral H_i complexes (2H_i), and various intrinsic vacancy complexes with H_i, including V_Sr-H_i, V_Sr-2H_i, V_Ti-H_i, and V_Ti-2H_i. A comparison of the computed vibrational frequencies with experimental infrared absorption ba

SUBMITTER: Cai Z 

PROVIDER: S-EPMC12676314 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature