原子插层氮化硼 K4 型晶体的性质
材料科学
2010-04-21 v1
摘要
基于第一性原理计算的几何优化和冻结声子计算，评估了原子插层氮化硼 K4 晶体结构 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 或 Sr) 的稳定性。发现 NaBN、MgBN、GaBN、FBN 和 ClBN 是稳定的。NaBN、GaBN、FBN 和 ClBN 呈金属性，而 MgBN 呈半导体性。
引用
@article{arxiv.1004.3494,
title = {Properties of atomic intercalated boron nitride K4 type crystals},
author = {Masahiro Itoh and Seiichi Takami and Yoshiyuki Kawazoe and Tadafumi Adschiri},
journal= {arXiv preprint arXiv:1004.3494},
year = {2010}
}
备注
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