Engineering the strongly correlated properties of bulk Ruddlesden-Popper transition metal oxides via self-dopingElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01700f

• Main Authors: Pham, Anh, Li, Sean
• Format: Journal Article
• Language: English
• Published: 10.05.2017
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c7cp01700f

We demonstrate via first-principles calculations a novel method of tuning the electron-electron interactions in bulk oxide materials via controlling the cationic layer arrangement. Using the Ruddlesden-Popper oxides LaSrMnO 4 and LaSrTiO 4 as examples, our study demonstrates that a self-doping effect can be induced by changing the stacking of the neutral and charged cationic layers. It is believed that such a phenomenon is associated with different movements of apical oxygen atoms, resulting in diverse bandgaps, magnetism and orbital degrees of freedom in the same stoichiometric strongly-correlated material. This finding may open up a new direction to engineer the transition metal oxides for practical applications requiring tunable electronic properties without external doping. By changing the order of the cationic layers, properties of stoichiometric oxides can be engineered without doping.