First-principles study of iron oxide polytypes: comparison of GGA+ U and hybrid functional method

Journal of Physical Chemistry C

Volumn 119, Issue 1, 2015, Pages 556-562

  Eom, Taedaehyeong ^a   Lim, Hyung Kyu ^a   Goddard, William A ^b   Kim, Hyungjun ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; IRON; NEUTRON DIFFRACTION; TEMPERATURE; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

CATALYTIC PROPERTIES; FIRST-PRINCIPLES INVESTIGATIONS; FIRST-PRINCIPLES STUDY; HYBRID FUNCTIONAL; LOCAL APPROXIMATION; LOW TEMPERATURES; STRONG ELECTRON CORRELATIONS; TRANSITION-METAL OXIDES;

IRON OXIDES;

EID: 84920679277     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp508096b     Document Type: Article

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