Competing intermediates in the pressure-induced wurtzite to rocksalt phase transition in ZnO

被引:30
作者
Boulfelfel, Salah Eddine [1 ]
Leoni, Stefano [1 ]
机构
[1] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany
来源
PHYSICAL REVIEW B | 2008年 / 78卷 / 12期
关键词
D O I
10.1103/PhysRevB.78.125204
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Molecular-dynamics simulations are carried out on the wurtzitelike (B4) to rocksaltlike structure (B1) pressure-induced phase transition in ZnO. A tetragonal intermediate (iT) appears at the B4/B1 interface along the transition. A hexagonal intermediate (iH) of h-BN type is also occasionally visited, as a result of axial compression, which however does not represent a necessary step for the transition. The presence of small fractions of rocksalt or defects after B1 -> B4 back transformation is traced back to the competition between deformation modes connected to iT or iH.
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页数:7
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