First-principles investigation into structural and magnetic properties of binary graphite 3d-transition metal intercalated compounds (XC6; X = Cr, Mn, Fe)

Carbon

Volumn 48, Issue 5, 2010, Pages 1341-1344

  Singh, Ranber ^a   Prakash, Satya ^b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b PANJAB UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

3D TRANSITION METALS; CRYSTALLINE STRUCTURE; FIRST-PRINCIPLES INVESTIGATIONS; GROUND-STATE STRUCTURES; INTERCALATED COMPOUNDS; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY; STRUCTURAL AND MAGNETIC PROPERTIES; TOTAL ENERGY CALCULATION;

CHROMIUM; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; GRAPHITE; GROUND STATE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE; MANGANESE COMPOUNDS; STRUCTURAL DESIGN;

STRUCTURAL OPTIMIZATION;

EID: 75749149248     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2009.12.004     Document Type: Article

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