期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 220, 期 2-3, 页码 277-284出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0304-8853(00)00466-2
关键词
ruthenium; BCT; ferromagnetism; first-principle calculation; thin films
The total energies and the magnetic moments of Ru for HCP, BCC, FCC, BCT structures were calculated by using a first-principle full-potential linearized augmented plane-wave (FLAPW) method based on the generalized gradient approximation (GGA). HCP has the lowest energy among the structures calculated, which agrees with the experimental result that HCP is the equilibrium phase of Ru. The total energy of BCT Ru has the local minimum at c/a = root 2 (FCC) with a = 5.13 au, c = 7.25 au and cia = 0.83 with a = 6.15 au, c = 5.11 au. It is pointed out that: these phases are possibly metastable. The BCC structure, which corresponds to BCT with a = c = 5.78 au, is unstable because it is at a saddle point of the total energy. BCT Ru of cia < 1 has a magnetic moment at the stable volume. (C) 2000 Elsevier Science B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据