First principles materials design of novel functional oxides
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Iowa State Univ., Ames, IA (United States)
- Washington State Univ., Pullman, WA (United States)
We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides. These efforts focus on a synergy between (i) electronic structure calculations for properties predictions, (ii) phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and (iii) experimental validation through synthesis and characterization. We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses. Lastly, our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1255678
- Journal Information:
- Journal of Advanced Dielectrics, Vol. 6, Issue 2; ISSN 2010-135X
- Publisher:
- World ScientificCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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