New superhard carbon phases between graphite and diamond

被引：98

作者：

He, Chaoyu ^{[1
]}

Sun, Lizhong ^{[1
]}

Zhang, Chunxiao ^{[1
]}

Peng, Xiangyang ^{[1
]}

Zhang, Kaiwang ^{[1
]}

Zhong, Jianxin ^{[1
]}

机构：

[1] Xiangtan Univ, Lab Quantum Engn & Micronano Energy Technol, Xiangtan 411105, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 16期

基金：

中国国家自然科学基金;

关键词：

Structure prediction; Superhard; Bulk modulus; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELECTRON-GAS; BASIS-SET; 1ST-PRINCIPLES; COMPRESSION; STATE;

D O I：

10.1016/j.ssc.2012.05.022

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of first-principles calculations. Both H-carbon and S-carbon are more stable than previously proposed M-carbon and W-carbon and their bulk modulus are comparable to that of diamond. H-carbon is an indirect-band-gap semiconductor with a gap of 4.459 eV and S-carbon is a direct-band-gap semiconductor with a gap of 4.343 eV. The transition pressure from cold compressing graphite is 10.08 GPa and 5.93 GPa for H-carbon and S-carbon, respectively, which is in consistent with the recent experimental report. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：1560 / 1563

页数：4

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