First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride
Du, Aijun, Sanvito, Stefano, & Smith, Sean C. (2012) First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride. Physical Review Letters, 108(19), pp. 197207-1.
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 half-metallicity never reported to date. Our results highlight a new promising material toward realistic metal-free spintronics application.
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|Item Type:||Journal Article|
|Subjects:||Australian and New Zealand Standard Research Classification > PHYSICAL SCIENCES (020000) > CONDENSED MATTER PHYSICS (020400) > Condensed Matter Modelling and Density Functional Theory (020403)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700) > Quantum Chemistry (030701)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanoelectronics (100705)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanomaterials (100708)
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Deposited On:||03 Apr 2013 05:15|
|Last Modified:||03 Apr 2013 22:13|
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