Ab initio molecular dynamics simulations of properties of a- Al 2O3 /vacuum and a-Zr O2 /vacuum vs a- Al 2O3 Ge (100) (2×1) and a-Zr O2 Ge (100) (2×1) interfaces

Journal of Chemical Physics

Volumn 130, Issue 12, 2009, Pages

  Chagarov, Evgueni A ^a   Kummel, Andrew C ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; ANGULAR DISTRIBUTION; DEFORMATION; DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; DYNAMICS; MOLECULAR DYNAMICS; OXYGEN; PROBABILITY DENSITY FUNCTION; VACUUM; ZIRCONIUM;

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; ANGULAR DISTRIBUTION FUNCTIONS; ATOMIC STRUCTURAL PROPERTIES; BULK MODULUS; BULK SAMPLES; CHEMICAL SELECTIVITIES; DENSITY-FUNCTIONAL THEORIES; EXPERIMENTAL MEASUREMENTS; GE(100); INTERFACE BONDINGS; INTERFACE INTERMIXING; MOLECULAR-DYNAMICS SIMULATIONS; OXIDE/SEMICONDUCTOR INTERFACES; OXYGEN ENRICHMENTS; POLAR INTERFACES; SUBSEQUENT COOLING;

GERMANIUM;

EID: 63649092622     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3078035     Document Type: Article

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