Studies on the electronic structure of Ag2NiO2, an intercalated delafossite containing subvalent silver
Studies on the electronic structure of Ag2NiO2, an intercalated delafossite containing subvalent silver
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DOI：
10.1016/j.solidstatesciences.2006.04.004
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发表时间：
2006-07-01
影响因子：
3.5
通讯作者：
Jansen, Martin
中科院分区：
文献类型：
--
作者：
Wedig, Ulrich;Adler, Peter;Jansen, Martin
对Ag 2NiO 2和AgNiO 2的结构和电子性质进行了研究和比较。Ag 2NiO 2在100 K下的单晶X射线衍射实验提供了低于260 K的铁畸变相的证据。分析了Ni K边和Ag L-III边XANES谱的测量和模拟结果，以及芯能级和价带光电子谱。它们与带结构计算的结果一致，其中纯DFT和混合Hartree-Fock/DFIF（混合）泛函被应用和自旋极化被认为是。[NiO 2]（-）层的电子结构与Ni 3+在低自旋状态，形成自旋1/2三角晶格，是非常相似的两种化合物。一个铁磁排列的自旋内的[NiO 2]（-）层和它们的反铁磁耦合通过中间银层的建议。(c)2006年爱思唯尔SAS。All rights reserved.
Structural and electronic properties of Ag2NiO2 and AgNiO2 were investigated and compared. Single crystal X-ray diffraction experiments on Ag2NiO2 at 100 K provide evidence for a ferrodistortive phase below 260 K. Ni K-edge and Ag L-III-edge XANES spectra, both measured and simulated, as well as core level and valence band photoelectron spectra are analysed. They agree well with the results of bandstructure calculations, where pure DFT and mixed Hartree-Fock/DFIF (hybrid) functionals were applied and spin-polarisation was considered. The electronic structure of the [NiO2](-) layers with Ni3+ in a low spin state, forming a spin-1/2 triangular lattice, is very similar in both compounds. A ferrimagnetic alignment of the spins within the [NiO2](-) layers and their antiferromagnetic coupling via the intermediate silver layers is suggested. (c) 2006 Elsevier SAS. All rights reserved.