Effect of the d electrons on phase transitions in transition-metal sesquioxides

Physics and Chemistry of Minerals

Volumn 38, Issue 5, 2011, Pages 387-395

  Umemoto, Koichiro ^a   Wentzcovitch, Renata M ^b,c  

^a UNIVERSITY OF MINNESOTA   (United States)

^b University of Minnesota   (United States)

^c TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

d orbital occupancy; Electronic structure; First principles calculation; Phase transition; Sesquioxides

Indexed keywords

CATION COORDINATION; D ELECTRONS; D ORBITALS; DENSITY-FUNCTIONAL STUDY; FIRST-PRINCIPLES CALCULATION; FUNDAMENTAL FACTORS; LOW PRESSURES; ORBITAL OCCUPANCY; PHASE RELATION; PRESSURE-INDUCED TRANSITIONS; RADII RATIO; RARE-EARTH SESQUIOXIDES; SESQUIOXIDES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; PHASE TRANSITIONS; RHODIUM; TRANSITION METALS;

CALCULATIONS;

CRYSTAL STRUCTURE; ELECTRON; LOW PRESSURE; OXIDE; PHASE TRANSITION; PRESSURE GRADIENT; RARE EARTH ELEMENT; SULFIDE; TRANSITION ELEMENT;

EID: 79955016663     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-010-0412-1     Document Type: Article

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