Ab initio supercell calculations of the (0001) α-Cr2O3 surface with a partially or totally Al-substituted external layer

Thin Solid Films

Volumn 517, Issue 18, 2009, Pages 5512-5515

  Sun, Jizhong ^a   Stirner, Thomas ^b  

^a Ion and Electron Beams   (China)

^b DEGGENDORF INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

Aluminium oxide; Chromium oxide; Computer simulation; Surface electronic phenomena; Surface energy; Surface relaxation

Indexed keywords

AB INITIO; ALUMINIUM OXIDE; CHROMIA; CHROMIUM OXIDE; COVALENCY; CR ATOMS; ELECTROSTATIC POTENTIALS; EXTERNAL LAYERS; PERIODIC HARTREE-FOCK; SINGLE BOND; SUPERCELL CALCULATIONS; SURFACE COVERAGES; SURFACE ELECTRONIC PHENOMENA; SURFACE ENERGIES; SURFACE ENERGY; TEMPLATED GROWTH;

ALUMINUM; ATOMS; CHROMIUM; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; INTERFACIAL ENERGY; METAL IONS; OXIDES; SURFACE CHEMISTRY; SURFACE RELAXATION; SURFACE TENSION;

SURFACE PROPERTIES;

EID: 65649085269     PISSN: 00406090     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tsf.2009.04.034     Document Type: Article

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