High-pressure characteristics of α-Fe2O3 using DFT + U

Phase Transitions

Volumn 78, Issue 1-3, 2005, Pages 251-258

  Rollmann, G ^a   Entel, P ^a   Rohrbach, A ^b   Hafner, J ^b  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

Correlation effects; Density functional theory; DFT+U; Hematite; High pressure study; Phase transitions

Indexed keywords

COMPUTATIONAL METHODS; CORRELATION METHODS; ELECTRIC PROPERTIES; ENERGY GAP; GROUND STATE; HIGH PRESSURE EFFECTS IN SOLIDS; MAGNETIC MOMENTS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; STRUCTURE (COMPOSITION);

CORRELATION EFFECTS; DENSITY FUNCTIONAL THEORY (DFT); DFT+U; HEMATITE; HIGH PRESSURE STUDY;

IRON OXIDES;

EID: 12344307707     PISSN: 01411594     EISSN: None     Source Type: Journal    
DOI: 10.1080/01411590412331316546     Document Type: Conference Paper

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