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

@article{Du2012FirstprinciplesPO,
  title={First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride.},
  author={Aijun Du and Stefano Sanvito and Sean C. Smith},
  journal={Physical review letters},
  year={2012},
  volume={108 19},
  pages={
          197207
        }
}
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… CONTINUE READING

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