Properties of atomic intercalated boron nitride K4 type crystals

Abstract

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.

Under reviewing process of Physical Review B same with "Properties of atomic intercalated carbon K4 type crystals" (arXiv:0911.1526) which is authorized by Masahiro Itoh, Seiichi Takami, Yoshiyuki Kawazoe, and Tadafumi Adschiri