INVESTIGATION OF NEW POLYMORPHIC VARIETIES OF BORON NITRIDE WITH DIAMOND-LIKE STRUCTURES

被引：0

作者：

Ryashentsev, D. S. ^{[1
]}

Belenkov, E. A. ^{[2
]}

机构：

[1] Chelyabinsk State Univ, Solid State Chem Dept, Chelyabinsk, Russia

[2] Chelyabinsk State Univ, Condensed Matter Phys Dept, Chelyabinsk, Russia

来源：

PHYSICAL AND CHEMICAL ASPECTS OF THE STUDY OF CLUSTERS NANOSTRUCTURES AND NANOMATERIALS | 2020年 / 12期

关键词：

boron nitride; diamond-like phases; ab initio calculations; crystal structure; electronic properties; polymorphism;

D O I：

10.26456/pcascnn/2020.12.493

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN - LA4 , BN - LA5 , BN - LA6 , and BN - LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of BN polymorphs varies from 3,020 to 3,452 g/cm(3).

引用

页码：493 / 503

页数：11

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