Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations

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	Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations
	Y. Chen; Q. M. Hu; R. Yang
	2012
发表期刊	Physical Review Letters
ISSN	0031-9007
卷号	109 期号:15
摘要	Structure searches for new high-pressure phases of Y metal have been performed by using evolutionary algorithms in conjunction with a first-principles, pseudopotential plane-wave method based on density functional theory. The oF16-Fddd and hP3-P3(1)21 phases are predicted to be energetically favorable at pressures over 97 GPa. These two phases are shown to be dynamically stable by computing their phonon dispersions. We thus propose that oF16-Fddd and hP3-P3(1)21 are the most probable crystal structures Y may take in the 97-206 GPa range. The superconducting critical temperatures (T-c) of the new phases are estimated using the Allen-Dynes formula. The T-c is predicted to decrease with increasing pressure over about 100 GPa, in sharp contrast to its observed monotonic increase under lower pressure. The electronic origins of the stabilities of the proposed high-pressure phases have also been investigated.
部门归属	[chen, yue; hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;chen, y (reprint author), columbia univ, dept appl phys & appl math, new york, ny 10027 usa.;yuechen@columbia.edu
关键词	Crystal-structure Prediction Initio Molecular-dynamics Metals
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59911
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Chen,Q. M. Hu,R. Yang. Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations[J]. Physical Review Letters,2012,109(15).
APA	Y. Chen,Q. M. Hu,&R. Yang.(2012).Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations.Physical Review Letters,109(15).
MLA	Y. Chen,et al."Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations".Physical Review Letters 109.15(2012).