Properties of atomic intercalated boron nitride K4 type crystals

Details Properties of atomic intercalated boron nitride K4 type crystals Properties of atomic intercalated boron nitride K4 type crystals

2010-04-20

arxiv.org/abs/1004.3494v1

Physics

Condensed Matter

Materials Science

Under reviewing process of Physical Review B same with "Properties of atomic intercalated carbon K4 type crystals" (arXiv:0911

Scientific paper

The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon calculations based on the first principles calculations. NaBN, MgBN, GaBN, FBN and ClBN are found to be stable. NaBN, GaBN, FBN and ClBN are metallic, whereas MgBN is semiconducting.

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