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Structural phase transitions and superconductivity of YC2 from first-principles calculations
Xue, Junling; Guo, Yongliang; Liu, Changdong; Sun, Xinjun; Qiu, Wujie; Sun, Shoutian; Ke, Xuezhi
2019-03-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume159Pages:120
SubtypeArticle
AbstractThe 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.
KeywordFirst-principles calculations Crystal structure prediction High-pressure phase transition Superconductivity
DOI10.1016/j.commatsci.2018.11.042
Language英语
WOS Research AreaMaterials Science
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27314
Collection中国科学院上海硅酸盐研究所
Recommended Citation
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.
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