First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride

Du, Aijun, Sanvito, Stefano and Smith, Sean C. (2012) First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride. Physical Review Letters, 108 19: . doi:10.1103/PhysRevLett.108.197207

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Author Du, Aijun
Sanvito, Stefano
Smith, Sean C.
Title First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride
Journal name Physical Review Letters   Check publisher's open access policy
ISSN 0031-9007
1079-7114
Publication date 2012-05-11
Sub-type Article (original research)
DOI 10.1103/PhysRevLett.108.197207
Open Access Status File (Publisher version)
Volume 108
Issue 19
Total pages 5
Place of publication College Park, MD, United States
Publisher American Physical Society
Collection year 2013
Language eng
Abstract Transition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. Here we, for the first time, demonstrate via density functional theory that the most recently experimentally realized graphitic carbon nitride (g-C4N3) displays a ferromagnetic ground state. Furthermore, this novel material is predicted to possess an intrinsic halfmetallicity never reported to date. Our results highlight a new promising material toward realistic metalfree spintronics application.
Keyword Zigzag graphene nanoribbons
Total energy calculations
Augmented wave method
Basis set
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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Created: Tue, 05 Jun 2012, 03:05:08 EST by System User on behalf of Centre for Computational Molecular Science