Coexisting Surface Phases and Coherent One-Dimensional Interfaces on BaTiO3(001)

Autor:	Dawn A. Bonnell, Wissam A. Saidi, Erie H. Morales, Andrew M. Rappe, John Mark P. Martirez
Rok vydání:	2014
Předmět:	Surface (mathematics) Chemistry General Engineering General Physics and Astronomy Kinetic energy law.invention Crystallography law Chemical physics Atomic theory Phase (matter) General Materials Science Diffusion (business) Scanning tunneling microscope Thermodynamic process
Zdroj:	ACS Nano. 8:4465-4473
ISSN:	1936-086X 1936-0851
DOI:	10.1021/nn501759g
Popis:	Coexistence of surface reconstructions is important due to the diversity in kinetic and thermodynamic processes involved. We identify the coexistence of kinetically accessible phases that are chemically identical and form coherent interfaces. Here, we establish the coexistence of two phases, c(2 × 2) and c(4 × 4), in BaTiO3(001) with atomically resolved Scanning Tunneling Microscopy (STM). First-principles thermodynamic calculations determine that TiO adunits and clusters compose the surfaces. We show that TiO diffusion results in a kinetically accessible c(2 × 2) phase, while TiO clustering results in a kinetically and thermodynamically stable c(4 × 4) phase. We explain the formation of domains based on the diffusion of TiO units. The diffusion direction determines the observed 1D coherent interfaces between c(2 × 2) and c(4 × 4) reconstructions. We propose atomic models for the c(2 × 2), c(4 × 4), and 1D interfaces.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd012099c18f43de9e98a3f55cd7d482 https://doi.org/10.1021/nn501759g Zobrazit plný text záznamu