1. Emergent local negative electrostriction induced by oxygen vacancy in BaHfO₃: Defect engineering
- Author
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20534259, Ikeda, Yoshitaka, Minami, Susumu, Shimada, Takahiro, 20534259, Ikeda, Yoshitaka, Minami, Susumu, and Shimada, Takahiro
- Abstract
Realization of ultrasmall scale electromechanical materials has been promising for advanced functional devices. Recently, single-atom devices have been proposed as the ultimate miniaturization of functional devices beyond the nanoscale; however, achieving an atomic-scale local electromechanical response is still challenging due to physical size limitation of electromechanical properties as well as technical difficulties in fabricating the functional materials in a single atom precision. Here, we demonstrate a non-trivial negative electromechanical response at an oxygen vacancy in paraelectric BaHfO₃ using first-principles finite electric field calculations. We find an electrostrictive response at the vacancy site in the same order of magnitude in well-known oxide materials. Surprisingly, we also discover an unusual “negative” sign of electrostriction in the oxygen vacancy. The detailed electronic structure analysis demonstrates that a unique electric field response of a localized defect electronic structure is the origin of this negative electrostriction of vacancy. The present results provide an important implication for the design of ultra-small electromechanical functions at an atomic scale.
- Published
- 2024