Hybrid HF-DFT modelling of water adsorption on (001) surface of orthorhombic and cubic SrHfO3

Integrated Ferroelectrics

Volumn 108, Issue 1 PART 1, 2009, Pages 37-45

  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; Strontium hafnate; Water adsorption; Water dissociation

Indexed keywords

ADSORPTION STRUCTURES; FIRST-PRINCIPLES SIMULATIONS; HYBRID HF-DFT CALCULATIONS; MOLECULAR WATER; MUTUAL ORIENTATION; ORTHORHOMBIC CRYSTALS; ORTHORHOMBIC PHASIS; RELATIVE STABILITIES; STRONTIUM HAFNATE; WATER ADSORPTION; WATER DISSOCIATION;

ADSORPTION; CRYSTAL ORIENTATION; CRYSTAL SYMMETRY; DISSOCIATION; PROBABILITY DENSITY FUNCTION; STRONTIUM; SULFUR COMPOUNDS;

DEWATERING;

EID: 70350763682     PISSN: 10584587     EISSN: 16078489     Source Type: Journal    
DOI: 10.1080/10584580903324048     Document Type: Article

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