Simultaneous softening of Cu3N phonon modes along the T-2 line under pressure: A first-principles calculation
文献类型：期刊论文
| 作者 | Yu, W ; Zhao, JG ; Jin, CQ |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2005 |
| 卷号 | 72期号:21 |
| 关键词 | STRUCTURAL PHASE-TRANSITIONS COPPER NITRIDE NEUTRON-SCATTERING ELECTRONIC-STRUCTURE REO3 FILMS STABILITY CRYSTALS WO3 |
| ISSN号 | 1098-0121 |
| 通讯作者 | Yu, W (reprint author), Chinese Acad Sci, Inst Phys, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | Cu3N band structures and phonon dispersion curves under pressure are calculated using first-principles density functional theory and density functional perturbation theory with the local density approximation by the plane-wave pseudopotential method. The band structures are similar to other full-potential calculations. The indirect band gap is about 0.13 eV and decreases with increasing pressure. Simultaneous softening of the M-3 and R-25 zone boundary phonon modes was found and the possible associated successive structural phase transitions were discussed. The mode Gruneisen parameters for optic modes were obtained and the frequency versus pressure relationship was well fitted to second-order polynomials. The quadric relationship between the soft-mode frequency and pressure was also well reproduced for the M-3 and R-25 soft modes. The large difference of the soft-mode-driven transition pressures for the first high-pressure phases of ReO3 and Cu3N were also discussed. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/52610]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Yu, W,Zhao, JG,Jin, CQ. Simultaneous softening of Cu3N phonon modes along the T-2 line under pressure: A first-principles calculation[J]. PHYSICAL REVIEW B,2005,72(21). |
| APA | Yu, W,Zhao, JG,&Jin, CQ.(2005).Simultaneous softening of Cu3N phonon modes along the T-2 line under pressure: A first-principles calculation.PHYSICAL REVIEW B,72(21). |
| MLA | Yu, W,et al."Simultaneous softening of Cu3N phonon modes along the T-2 line under pressure: A first-principles calculation".PHYSICAL REVIEW B 72.21(2005). |
入库方式： OAI收割
来源：物理研究所
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