Spin-state crossover of iron in lower-mantle minerals: Results of DFT+U investigations

Reviews in Mineralogy and Geochemistry

Volumn 71, Issue , 2010, Pages 169-199

  Hsu, Han ^a   Umemoto, Koichiro ^b   Wu, Zhongqing ^c   Wentzcovitch, Renata M ^a  

^a University of Minnesota   (United States)

^b UNIVERSITY OF MINNESOTA   (United States)

^c UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BULK MODULUS; COMPUTATIONAL WORK; CROSSOVER PRESSURE; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FERRIC IRON; FERROPERICLASE; FERROUS IRON; FIRST-PRINCIPLES CALCULATION; HIGH SPIN STATE; HUBBARD; IRON DISTRIBUTION; JAHN TELLER DISTORTIONS; LDA + U METHOD; LOWER MANTLE; LOWER MANTLE CONDITION; MANTLE MINERALS; POST-PEROVSKITE; SELF-CONSISTENT CALCULATION; SOLID SOLUTION TREATMENT; SPIN-STATE; SUPER CELL; THEORETICAL RESULT; VIRTUAL-CRYSTAL MODELS; VISCOSITY ANOMALY;

CALCULATIONS; COMPRESSIBILITY; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; FORECASTING; HYDRAULIC STRUCTURES; MINERALS; PEROVSKITE; PRESSURE EFFECTS; SILICON COMPOUNDS; SOLID SOLUTIONS; SOLIDIFICATION; THERMODYNAMIC PROPERTIES;

IRON;

EID: 77952287287     PISSN: 15296466     EISSN: None     Source Type: Book Series    
DOI: 10.2138/rmg.2010.71.09     Document Type: Article

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