Surface relaxation and tilting in SrHfO3 orthorhombic perovskite: Hybrid HF-DFT LCAO calculations

Surface Science

Volumn 602, Issue 24, 2008, Pages 3674-3682

  Evarestov, R A ^a   Bandura, A V ^a   Blokhin, E N ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Hybrid HF DFT calculations; Low index single crystal surfaces; Octahedral tilting; Perovskites; Strontium hafnate; Surface energy; Surface relaxation and reconstruction

Indexed keywords

ALKALINE EARTH METALS; ATOMIC PHYSICS; ATOMS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HAFNIUM; HAFNIUM COMPOUNDS; INTERFACIAL ENERGY; OXIDE MINERALS; PEROVSKITE; PROBABILITY DENSITY FUNCTION; RESTORATION; SINGLE CRYSTALS; STRONTIUM; SULFUR COMPOUNDS; SURFACE ANALYSIS; SURFACE CHEMISTRY; SURFACE RECONSTRUCTION; SURFACE RELAXATION; SURFACE TENSION;

HYBRID HF-DFT CALCULATIONS; LOW INDEX SINGLE CRYSTAL SURFACES; OCTAHEDRAL TILTING; SURFACE ENERGY; SURFACE RELAXATION AND RECONSTRUCTION;

SINGLE CRYSTAL SURFACES;

EID: 57049159784     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.10.002     Document Type: Article

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