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Title: High tunability of the work function of (001) surface of ReO{sub 3} with O-vacancies: First principles analysis

Physical and chemical properties of transition metal oxides are central to the emerging field of oxide electronics. However, they are greatly influenced by defects, particularly, oxygen vacancies, which are always present in oxides. Here, we show how the control of oxygen vacancies at (001) surface of ReO{sub 3} can be used to tune its work function from 7 to 3‚ÄČeV, based on first-principles density functional theoretical calculations of its structure, electronic and magnetic properties. The work function is shown to correlate directly with the stability of surface and exhibit a linear dependence on surface energy. We further assess the stability of ReO{sub 3} surface by determining its phonon dispersion, and explain how the surface stresses effectively strengthen structural instability leading to size dependence of its pressure dependent structural phase transitions observed experimentally. Our results highlight how significantly oxygen vacancies alter the work function of a metallic oxide and has important consequences to development of electronic devices and catalysts based on oxide heterostructures.
Authors:
 [1] ;  [2] ;  [2] ;  [3]
  1. Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India)
  2. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India)
  3. (India)
Publication Date:
OSTI Identifier:
22308495
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CATALYSTS; CHEMICAL PROPERTIES; CRYSTAL DEFECTS; DENSITY FUNCTIONAL METHOD; DISPERSIONS; ELECTRONIC EQUIPMENT; EV RANGE; INSTABILITY; MAGNETIC PROPERTIES; OXYGEN; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; RHENIUM OXIDES; STABILITY; STRESSES; SURFACE ENERGY; SURFACES; TRANSITION ELEMENTS; VACANCIES; WORK FUNCTIONS