The pressure-induced phase transition in SnO: a first-principles study

被引：19

作者：

Li, Y. W. ^{[1
]}

Li, Y. ^{[1
]}

Cui, T. ^{[1
]}

Zhang, L. J. ^{[1
]}

Ma, Y. M. ^{[1
]}

Zou, G. T. ^{[1
]}

机构：

[1] Jilin Univ, Natl Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2007年 / 19卷 / 42期

关键词：

D O I：

10.1088/0953-8984/19/42/425230

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural modifications of SnO within the tetragonal phase (alpha-SnO) and the orthorhombic phase (gamma-SnO) with pressure were extensively studied by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation. A structural phase transition from alpha-SnO to gamma-SnO is predicted at 1.1 GPa by evaluating the enthalpy difference of the two crystal structures. During the transition, the volume changes continuously with increasing pressure, and a linear increase of the spontaneous strain is predicted. These facts indicated the second-order nature of this phase transition. Moreover, the pressure dependences of the Raman shift for both a-SnO and. SnO structures are presented to show further evidence for the phase transition. A softening B-1g mode with pressure is suggested to be the physically driven force of the transition. The current theoretical results strongly suggest the existence of gamma-SnO phase in SnO under high pressure.

引用

页数：10

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