个人信息Personal Information
教授
博士生导师
硕士生导师
任职 : 辽宁省高校重点实验室主任
性别:男
毕业院校:日本国名古屋大学
学位:博士
所在单位:材料科学与工程学院
学科:材料加工工程
联系方式:0411-84708940
电子邮箱:tjuli@dlut.edu.cn
First-principles studies of diamond polytypes
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论文类型:期刊论文
发表时间:2008-03-01
发表刊物:DIAMOND AND RELATED MATERIALS
收录刊物:SCIE、EI
卷号:17
期号:3
页面范围:356-364
ISSN号:0925-9635
关键字:diamond crystal; simulation; electrical properties; mechanical properties
摘要:Using first-principles methods, we have performed a systematic investigation of the cubic, rhombohedral and hexagonal diamond polytypes, both in equilibrium and under hydrostatic pressure. For each of the diamond polytypes (2H, 3C, 4H, 6H, 8H, 9R, 10H-SiC form, 10H-ZnS form, 15R and 21R), the structural, energetic, and electronic proper-ties are investigated. The calculated lattice parameters, mass densities and ground-state energies of the diamond polytypes show clear trends with their hexagonality, while bulk modulus and elastic parameters are rather insensitive to the hexagonality. It is found that there are no phase transitions between these diamond polytypes studied in this work, at a pressure range from 0 to 500 GPa. For the series of diamond polytypes studied, the calculated results indicate that the relationship between ground-state electronic band gap and hexagonality at zero pressure is different from that observed at the hydrostatic pressure of 500 GPa. (C) 2008 Elsevier B.V. All rights reserved.