The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study
The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study
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DOI：
10.1016/j.jmmm.2012.10.027
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发表时间：
2013-03
影响因子：
2.7
通讯作者：
J. M. K. Al-zyadi;G. Gao;K. Yao
中科院分区：
文献类型：
--
作者：
J. M. K. Al-zyadi;G. Gao;K. Yao
本文对平衡晶格常数为0.59nm的岩盐VPo的体相和（110）、（001）面的半金属性质进行了理论研究。计算采用基于密度泛函理论的第一性原理全势线性缀加平面波方法。结果表明，岩盐VPo的（110）和（001）面均保持了体相半金属性，且（110）和（001）面的原子磁矩较体相有所增加.此外，通过计算弛豫表面能，我们对表面稳定性进行了评估，发现（110）和（001）表面在平衡条件下都不稳定，需要采用非平衡生长技术来实现岩盐VPo薄膜。
In this paper, we conduct a theoretical study of the half-metallic properties of the bulk and the (110) and (001) surfaces of rocksalt VPo with an equilibrium lattice constant of 0.59nm. The calculations are done using the first-principles full-potential linearized augmented plane–wave method based on the density functional theory. We show that both the (110) and (001) surfaces of rocksalt VPo preserve the bulk half-metallicity, and the atomic magnetic moments at both the (110) and (001) surfaces are increased compared to those in bulk VPo. Moreover, by calculating the relaxed surface energies, we assess the surface stability, and find that both (110) and (001) surfaces are not stable in equilibrium conditions, and non-equilibrium growth techniques are required for the realization of rocksalt VPo thin films.