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Title: First principles materials design of novel functional oxides

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.
 [1] ;  [2] ;  [1] ;  [1] ;  [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Iowa State Univ., Ames, IA (United States)
  3. Washington State Univ., Pullman, WA (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Advanced Dielectrics
Additional Journal Information:
Journal Volume: 6; Journal Issue: 2; Journal ID: ISSN 2010-135X
World Scientific
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
Country of Publication:
United States
36 MATERIALS SCIENCE; first principles; materials design and discovery; oxide solid solutions