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Title: Dirac cones in transition metal doped boron nitride

The transition metal (TM) doped zinc blende boron nitride (c-BN) is studied by using the first principle calculation. TM atoms fill in the interstitials in c-BN and form two-dimensional honeycomb lattice. The generalized gradient approximation and projector augmented wave method are used. The calculated density of states and band structures show that d electrons of TM atoms form impurity bands in the gap of c-BN. When the TM-BN system is in ferromagnetic or non-magnetic state, Dirac cones emerge at the K point in Brillouin zone. When TM is Ti and Co, the Dirac cones are spin polarized and very close to the Fermi level, which makes them promising candidates of Dirac half-metal [H. Ishizuka and Y. Motome, Phys. Rev. Lett. 109, 237207 (2012)]. While TM is Ni and Cu, the system is non-magnetic and Dirac cones located above the Fermi level.
Authors:
;  [1] ;  [2] ;  [3]
  1. School of Physics, Nankai University, Tianjin 300071 (China)
  2. Department of Physics, Tsinghua University, Beijing 100084 (China)
  3. College of Information Technical Science, Nankai University, Tianjin 300071 (China)
Publication Date:
OSTI Identifier:
22410007
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; ATOMS; BORON NITRIDES; BRILLOUIN ZONES; CUBIC LATTICES; DENSITY OF STATES; DOPED MATERIALS; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; FERMI LEVEL; FERROMAGNETISM; INTERSTITIALS; SPIN ORIENTATION; TWO-DIMENSIONAL SYSTEMS