首页 | 本学科首页   官方微博 | 高级检索  
文章检索
  按 检索   检索词:      
出版年份:   被引次数:   他引次数: 提示:输入*表示无穷大
  完全免费   1篇
  物理学   1篇
  2017年   1篇
排序方式: 共有1条查询结果,搜索用时 15 毫秒
1
1.
By the first-principles calculations,most studies indicated that the (11102)-CoO2 termination of LaCoO3 cannot be stabilized,which disagrees with the experimental observation.Besides the crystal structure,we found that the spin states of Co3+ ions could affect surface stability,which previously were not well considered.By examining the different states of Co3+ ions in hexagonal-phase LaCoO3,including low spin,intermediate spin,and high spin states,the surface grand potentials of these facets are calculated and compared.The results show that the spin states of Co3+ ions have an important influence on stability of the LaCoO3 facets.Different from the previous results,the stability diagrams demonstrate that the (11102)-CoO2 termination can stably exist under O-rich condition,which can get an agreement with the experimental ones.Furthermore,the surface oxygen vacancy formation energies (EOv) of stable facets are computed in different spin states.The EOv of these possible exposed terminations strongly depend on the spin state of Co3+ ions:in particular,the EOv of the HS states is lower than that of other spin states.This indicates that one can tune the properties of LaCoO3 by directly tuning the spin states of Co3+ ions.  相似文献
1
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号