P2₁3 BN: a novel large-cell boron nitride polymorph

Qing-Yang Fan(樊庆扬),Nan Wu(吴楠),Shuai-Ming Chen(陈帅铭),Li Jiang(江莉),Wei Zhang(张伟),Xin-Hai Yu(于新海),Si-Ning Yun(云斯宁)

Table 1. Calculated lattice constants (Å), volumes of each BN unit (Å³/f. u. ) of P2₁3 BN, Pm-3n BN, m-BN and c-BN with different functionals.

	Method	a	a	b	β	V
P2₁3 BN	GGA^a	10.413				18.817
	LDA^a	10.202				17.701
Pm-3n BN	GGA^b	4.438
m-BN	GGA^c	6.143	2.562	4.145	74.74
	LDA^c	6.058	2.527	4.091	74.64
c-BN	GGA^d	3.622
	LDA^d	3.567
	experimental^e	3.620