Atomistic study of promising catalyst and electrode material for memory capacitors: Platinum oxides

作者：Kaewmaraya T; Ramzan M^*; Sun W; Sagynbaeva M; Ahuja Rajeev

来源：Computational Materials Science, 2013, 79: 804-810.

DOI：10.1016/j.commatsci.2013.07.021

• Electronic structure
• Optical properties
• Hybrid functional
• Phonon calculations

Platinum oxides have the technological importance as evidenced by numerous studies concentrating on their crystal structures to attain the clear atomistic understanding but the controversy exists between the experimental and theoretical studies. In our present study, we report the electronic and optical properties of crystalline PtO and PtO2 on the basis of Heyd-Scuseria-Ernzerhof (HSE06) functional within the framework of the density functional theory (DFT). We present the structural parameters, electronic and optical properties of several proposed structures of PtO and PtO2. We find that PtS-type structure of PtO and CaCl2-type structure of PtO2 are the most stable structures of these materials on the basis of hybrid functional and they appear to be semiconductors with band gap values of 0.87 eV and 1.85 eV, respectively. The mechanical stability of these structures is also confirmed by calculating the phonon band structures. The corresponding structural parameters are found in good agreement with experimental values. Furthermore, we present the bader charge analysis and optical properties of these phases.

• 出版日期2013-11