...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica status solidi, B. Basic research >Generalized Hubbard model for many-electron states of the diamond vacancies: A non-CI approach
【24h】

Generalized Hubbard model for many-electron states of the diamond vacancies: A non-CI approach

机译：钻石空位的多电子状态的广义Hubbard模型：非CI方法

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

Many-electron calculations based on a generalized Hubbard Hamiltonian for electronic states of the diamond vacancies are reported. The model does not use the configuration interaction (CI) method and proper tetrahedral symmetry and spin properties of the defect are included in the Hamiltonian. Atomic orbital bases are introduced for the Hamiltonian calculation. Excited states of both neutral and negatively charged vacancies in diamond are calculated. The calculated values for the experimentally observed first dipole transition energies of the vacancies in diamond, GR1 and ND1 bands, are in good agreement with experiment. To obtain these results, we used a semi-empirical Hamiltonian parameter. The position of the low-lying T-3(1) state was found to be 260 meV above the ground state, which is consistent with experimental expectations. In addition to the energy spectrum, the model gives all eigenfunctions of the vacancies, which have not been calculated before. This model has high potential for further applications in point defects of diamond and other semiconductors. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
机译：报告了基于广义哈伯哈密顿量的金刚石空位电子态的多电子计算。该模型不使用配置相互作用（CI）方法，并且汉密尔顿函数包含缺陷的适当四面体对称性和自旋特性。引入了原子轨道基础进行哈密顿量计算。计算钻石中空位和带负电荷的空位的激发态。实验观察到的金刚石，GR1和ND1谱带中空位的第一偶极跃迁能量的计算值与实验非常吻合。为了获得这些结果，我们使用了半经验哈密顿参数。发现低洼的T-3（1）态的位置比基态高260 meV，这与实验预期一致。除了能谱之外，该模型还提供了空位的所有本征函数，这些函数以前从未计算过。该模型在钻石和其他半导体的点缺陷中具有进一步应用的巨大潜力。 （c）2006年WILEY-VCH Verlag GmbH＆Co. KGaA，魏因海姆。

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