Stable structure and electronic properties of Ru1−xTixO2 rutile type solid solutions from DFT calculations

• DOI: 10.1111/jace.16366
• Publication Date: 2019-02-06T00:54:52Z
• Authors: Chen Yang; Zong‐Yan Zhao
• Keywords: Metastability; Supercell; Rutile

Abstract To design solid solution is an effective strategy for functional materials. The complex electron correlation and non‐equilibrium atomic interaction are the primary factors to impact macro‐/micro‐structure application performances of solution. Hence, this article concentrates on stable crystal structure corresponding electronic Ru 1− x Ti O 2 by using density theory calculations. Based analyzing between solute solvent atoms, most supercell models specific solubility were obtained. In solution, (and solvent) atoms preferentially arrange along [110] direction, tend occupy nearest sites identical symmetric ordered substitution configurations. Using subregular model, mixing enthalpy can be represented following expression: . calculated phase diagram consistent with experimental results. Thus, results in reliable provide more meaningful information. cases Ru‐rich solutions, metastable exists range < 0.27; while Ti‐rich > 0.81. Interestingly, solutions at Fermi level has a stronger dependence composition, which intrinsically influences its optical properties. According basic principle, lower ( 0.27) higher 0.81) could act as suitable candidate applications field electrochemistry photocatalysis.