First-principles calculations of electronic and magnetic properties of carbon doped TiO2 clusters

Computational Materials Science

Volumn 68, Issue , 2013, Pages 127-131

  Nagare, Balasaheb J ^a   Jaware, Sanjay ^a   Habale, Darshan ^a   Chavan, Sunil ^a  

^a UNIVERSITY OF MUMBAI   (India)

Author keywords

Electronic and magnetic properties; Ferromagnetism; Spin polarized density functional theory

Indexed keywords

ATOMS; BOND LENGTH; CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; FERROMAGNETIC MATERIALS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETISM; MOLECULAR ORBITALS; SPIN POLARIZATION; TITANIUM; TITANIUM DIOXIDE;

ELECTRONIC AND MAGNETIC PROPERTIES; FERRO-MAGNETIC INTERACTIONS; FERROMAGNETIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY; STRUCTURAL TRANSFORMATION; THREE-DIMENSIONAL CLUSTERS; THREE-DIMENSIONAL STRUCTURE;

FERROMAGNETISM;

EID: 84869880800     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.09.029     Document Type: Article

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