Structural phase transitions and superconductivity of YC2 from first-principles calculations
文献类型：期刊论文
| 作者 | Xue, Junling; Guo, Yongliang; Liu, Changdong; Sun, Xinjun; Qiu, Wujie; Sun, Shoutian; Ke, Xuezhi |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2019-03-01 |
| 卷号 | 159页码:120 |
| 关键词 | First-principles calculations Crystal structure prediction High-pressure phase transition Superconductivity |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2018.11.042 |
| 文献子类 | Article |
| 英文摘要 | The transition metal carbides have attracted considerable attentions in recent years since they exhibit superconductivity behaviors under high pressure. The structural, electronic and lattice dynamic properties of YC2 at high pressures are essential to understand the superconducting behavior and its underlying mechanisms. Currently, these properties remain unclear. Here, we systematically study these properties over a wide range of pressure and temperature conditions by using evolutionary structure search methods combined with first-principles calculations. Four new crystalline phases of YC2 are identified, and a series of structural phase transitions driven by temperature or pressure are revealed in our calculations. At atmospheric pressure, the C2/m phase is energetically more stable than the experimentally observed alpha phase, and thus the C2/m could be ground-state structure of YC2. The superconducting critical temperature T for the P6/ mmm phase is predicted to be as high as 10.5 K, which is around three times larger than the existing a phase. Further study shows that the softening vibrational modes induced by fluctuant sp(2) hybridization in the graphene-like layer of the YC2 should be responsible for the large electron-phonon coupling parameter lambda, and thus this large lambda leads to the high T-c. Current predictions about these new properties call for further experimental exploration and verification. |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.sic.ac.cn/handle/331005/27314]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 GB/T 7714 | Xue, Junling,Guo, Yongliang,Liu, Changdong,et al. Structural phase transitions and superconductivity of YC2 from first-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,159:120. |
| APA | Xue, Junling.,Guo, Yongliang.,Liu, Changdong.,Sun, Xinjun.,Qiu, Wujie.,...&Ke, Xuezhi.(2019).Structural phase transitions and superconductivity of YC2 from first-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,159,120. |
| MLA | Xue, Junling,et al."Structural phase transitions and superconductivity of YC2 from first-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 159(2019):120. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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