Oxygen vacancies in the bulk and at neutral domain walls in hexagonal YMnO3

被引:25
作者
Skjaervo, Sandra H. [1 ]
Smabraten, Didrik R. [1 ]
Spaldin, Nicola A. [2 ]
Tybell, Thomas [3 ]
Selbach, Sverre M. [1 ]
机构
[1] NTNU Norwegian Univ Sci & Technol, Dept Mat Sci & Engn, NO-7491 Trondheim, Norway
[2] ETH, Mat Theory, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland
[3] NTNU Norwegian Univ Sci & Technol, Dept Elect Syst, NO-7491 Trondheim, Norway
关键词
CRYSTAL-STRUCTURE; DEFECT CHEMISTRY; OXIDE; PEROVSKITE; CONDUCTION; STABILITY; MOBILITY; FATIGUE;
D O I
10.1103/PhysRevB.98.184102
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We use density functional calculations to investigate the accommodation and migration of oxygen vacancies in bulk hexagonal YMnO3, and to study interactions between neutral ferroelectric domain walls and oxygen vacancies. Our calculations show that oxygen vacancies in bulk YMnO3 are more stable in the Mn-O layers than in the Y-O layers. Migration barriers of the planar oxygen vacancies are high compared to oxygen vacancies in perovskites, and to previously reported values for oxygen interstitials in h-YMnO3. The calculated polarization decreases linearly with vacancy concentration, while the out-of-plane lattice parameter expands in agreement with previous experiments. In contrast to ferroelectric perovskites, oxygen vacancies are found to be more stable in bulk than at domain walls. The tendency of oxygen vacancies to segregate away from neutral domain walls is explained by unfavorable Y-O bond lengths caused by the local strain field at the domain walls.
引用
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页数:8
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