First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface
First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface
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TiPo(001)表面和TiPo/CdTe(001)界面半金属性的第一性原理研究
DOI：
10.1016/j.tsf.2013.01.050
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发表时间：
2013-03-15
期刊：
影响因子：
2.1
通讯作者：
Yao, Kai-Lun
中科院分区：
文献类型：
--
作者：
Al-zyadi, Jabbar M. Khalaf;Gao, G. Y.;Yao, Kai-Lun
采用第一性原理方法计算了TiPo（001）表面及其与CdTe（001）衬底界面的电磁性质。结果表明，在体TiPo中确认的半金属性在Ti-和Po-终止的（001）表面都被保留，而对于TiPo/CdTe（001）界面，只有一个界面形状显示半金属性。我们还发现（001）表面和亚表面的原子磁矩与体值有很大差异。通过计算表面能，发现（001）面比（111）面更稳定。此外，通过计算界面结合能，我们对所有可能的TiPo/CdTe（001）界面构型的界面结合强度进行了评估。(C)2013 Elsevier B. V.保留所有权利。
First-principle calculations for the electronic and magnetic properties of the TiPo (001) surfaces and the interfaces with CdTe (001) substrate are reported here. It is shown that the half-metallicity confirmed in the bulk TiPo is preserved at both Ti- and Po-terminated (001) surfaces, while for the interface of TiPo/CdTe (001) only one interfacial shape shows half-metallicity. We also disclose that the atomic magnetic moments of the (001) surface and subsurface are greatly different from the bulk values. By computing the surface energy, we find that the Po-terminated (001) surface is more stable than the Ti-terminated (111) one. Moreover, by calculating the interface adhesion energies, we evaluate the interfacial adhesive strength for all the possible configurations of the TiPo/CdTe (001) interface. (C) 2013 Elsevier B.V. All rights reserved.