Orthorhombic carbon oC48: A new superhard carbon allotrope

被引：12

作者：

Wei, Qun ^{[1
]}

Yang, Xinchao ^{[1
]}

Wei, Bing ^{[1
]}

Hu, Mingwei ^{[1
]}

Tong, Wen ^{[1
]}

Yang, Ruike ^{[1
]}

Yan, Haiyan ^{[2
]}

Zhang, Meiguang ^{[3
]}

Zhu, Xuanmin ^{[4
]}

Yao, Ronghui ^{[1
]}

机构：

[1] Xidian Univ, Sch Phys & Optoelect Engn, Xian 710071, Peoples R China

[2] Baoji Univ Arts & Sci, Coll Chem & Chem Engn, Baoji 721013, Peoples R China

[3] Baoji Univ Arts & Sci, Coll Phys & Optoelect Technol, Baoji 721016, Peoples R China

[4] Guizhou Univ Finance & Econ, Sch Informat, Guiyang 550025, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2020年 / 319卷

关键词：

Superhard material; Carbon; Mechanical properties; AB-INITIO;

D O I：

10.1016/j.ssc.2020.113994

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A new superhard carbon allotrope oC48 is uncovered. The mechanical and electronic properties of oC48 were studied by using first principles calculations. The calculated results of elastic constants and phonon dispersion show that oC48 is mechanically and dynamically stable. The hardness of oC48 is predicted to be 73.3 GPa, which indicates the superhardness of oC48. The elastic anisotropy of oC48 were also analyzed in detail. The band structure of oC48 shows that it is an indirect band gap semiconductor with a band gap of 1.464 eV.

引用

页数：4

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