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Volumn 57, Issue 2, 2009, Pages 600-606
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Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures
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Author keywords
Hybrid HF DFT calculations; Magnetic structure; Relativistic effects; Surface energy
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Indexed keywords
ATOMIC PHYSICS;
DENSITY FUNCTIONAL THEORY;
FLUORSPAR;
HAFNIUM COMPOUNDS;
INTERFACIAL ENERGY;
MAGNETIC DEVICES;
MAGNETIC STRUCTURE;
PROBABILITY DENSITY FUNCTION;
PROGRAMMING THEORY;
QUANTUM CHEMISTRY;
SULFUR COMPOUNDS;
SURFACE CHEMISTRY;
SURFACE PROPERTIES;
SURFACE TENSION;
TRACE ANALYSIS;
BASIS SETS;
BULK AND SURFACE PROPERTIES;
COMPUTER CODES;
CRYSTALLINE COMPOUNDS;
FLUORITE STRUCTURES;
HEAVY ATOMS;
HUBBARD;
HYBRID HF-DFT CALCULATIONS;
LINEAR COMBINATION OF ATOMIC ORBITALS;
METAL OXIDES;
PSEUDO POTENTIALS;
RELATIVISTIC EFFECTS;
STRUCTURE AND PROPERTIES;
SURFACE ENERGY;
CRYSTALLOGRAPHY;
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EID: 58049198407
PISSN: 13596454
EISSN: None
Source Type: Journal
DOI: 10.1016/j.actamat.2008.10.007 Document Type: Article |
Times cited : (25)
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References (47)
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