Electronic control of the stability of rutile- versus corundum-type structures of ruthenium and rhodium oxides

Computational Materials Science

Volumn 33, Issue 1-3, 2005, Pages 83-91

  Grillo, M E ^a  

^a Accelrys GmbH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; APPROXIMATION THEORY; BOND STRENGTH (CHEMICAL); CARRIER CONCENTRATION; CATALYSIS; COMPUTER SIMULATION; DECOMPOSITION; FERMI LEVEL; MOLECULAR DYNAMICS; PARTIAL PRESSURE; RHODIUM COMPOUNDS; RUTHENIUM COMPOUNDS; THERMODYNAMICS;

ANTI-BONDING; DENISTY-FUNCTIONAL THEORY; DENSITY OF STATES; GENERALIZED GRADIENT LEVEL OF APPROXIMATION (GGA); RUTILE-TYPE STRUCTURES;

CORUNDUM;

EID: 14644408811     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.12.035     Document Type: Conference Paper

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