2 papers
cond-mat.mtrl-sci2023
Confinement of electron holes via the peroxo group formation in the negative charge-transfer materials on the example of SrFeO3: plane-wave density functional theory predictions
Nikita A. Afimchenko, Aleksandr A. Shubin, Igor L. Zilberberg +1
The present work puts forward a concept that the thermostable O1s XPS peaks with energy of about 531 eV in negative charge-transfer SrFeO_{3-δ} perovskite are determined by the per…
physics.chem-ph2018
Water oxidation versus hydroxylation by the terminal oxo center of the Fe(III)-hydroxide: DFT predictions
Aleksandr A. Shubin, Viktor Yu. Kovalskii, Sergey Ph. Ruzankin +2
The O-O coupling process is considered on terminal monocoordinated oxo centers in the gamma FeOOH hydroxide modeled by iron tetramer cubane cluster with the Fe4O4 core. The density…