Modification of electronic, optical, and magnetic properties of titanate nanotubes by metal intercalation
Modification of electronic, optical, and magnetic properties of titanate nanotubes by metal intercalation
复制标题
DOI：
10.1103/physrevb.75.035423
复制
发表时间：
2007-01
影响因子：
3.7
通讯作者：
X. Xu;X. Ding;Qing Chen;Lianmao Peng
中科院分区：
文献类型：
--
作者：
X. Xu;X. Ding;Qing Chen;Lianmao Peng
采用第一性原理密度泛函理论计算研究了H2Ti3O7的电子、光学和磁性，以及金属嵌入对这些性质的影响.结果表明，Fe或Ni的插入可以显著降低H（2）Ti（3）O（7）的带隙，并且插入的Fe或Ni可以通过沿层间区[010]方向沿着重叠的3d轨道形成一维（1D）沟道.这些重叠的3d轨道导致在H（2）Ti（3）O（7）的带隙区域内且在其费米能级以下的扩展带，并且该带进而导致用于空穴沿沿着1D沟道传输的低有效质量和用于Fe或Ni嵌入材料的大磁矩。
The electronic, optical, and magnetic properties of H(2)Ti(3)O(7) are investigated by first-principles density function theory calculations, and also the modifications of these properties by metal intercalation in H2Ti3O7. It is shown that the band gap of H(2)Ti(3)O(7) may be significantly reduced by Fe or Ni intercalation, and that the intercalated Fe or Ni may form a one-dimensional (1D) channel via overlapping 3d orbitals along the [010] direction in the interlayer region. These overlapping 3d orbitals result in an extended band within the band gap region of H(2)Ti(3)O(7) and below its Fermi level, and this band in turn results in a low effective mass for hole transport along the 1D channel and a large magnetic moment for the Fe or Ni intercalated material.