...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review. B, Condensed Matter And Materials Physics >Prediction of ground-state structures and order-disorder phase transitions in Ⅱ-Ⅲ spinel oxides: A combined cluster-expansion method and first-principles study
【24h】

Prediction of ground-state structures and order-disorder phase transitions in Ⅱ-Ⅲ spinel oxides: A combined cluster-expansion method and first-principles study

机译：Ⅱ-Ⅲ型尖晶石氧化物的基态结构和有序无序相变的预测：团簇展开法和第一性原理相结合

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Ground-state structures of six Ⅱ-Ⅲ spinel oxides are predicted by combining the cluster expansion method and first principles calculations. The ground states of MgGa_2O_4 and MgIn_2O_4 are found to be inverse spinels with a tetragonal lattice, whereas those of MgAl_2O_4, ZnAl_2O_4, ZnGa_2O_4, and ZnIn_2O_4 are normal spinels with a cubic lattice. Order-disorder transition behaviors are examined using Monte Carlo simulations. The order-disorder transition to exchange octahedral and tetrahedral cations takes place as commonly accepted. In inverse spinels, a new kind of transition to exchange Ⅱ and Ⅲ cations in octahedral sites can be recognized, which has not been reported experimentally. Their transition temperatures are evaluated.
机译：结合团簇展开法和第一性原理计算，预测了六种Ⅱ-Ⅲ尖晶石氧化物的基态结构。发现MgGa_2O_4和MgIn_2O_4的基态是具有四方晶格的反尖晶石，而MgAl_2O_4，ZnAl_2O_4，ZnGa_2O_4和ZnIn_2O_4的基态是具有立方晶格的正尖晶石。使用蒙特卡洛模拟检查了有序-无序过渡行为。交换八面体和四面体阳离子的有序无序过渡是公认的。在反向尖晶石中，可以识别出一种在八面体位点交换Ⅱ和Ⅲ阳离子的新过渡形式，目前尚无实验报道。评估它们的转变温度。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号