Spin state transformations of a 3d ion in the pyramidal environment and under lattice distortions
Spin state transformations of a 3d ion in the pyramidal environment and under lattice distortions
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金字塔环境和晶格畸变下 3d 离子的自旋态变换
DOI：
10.1088/0953-8984/19/15/156216
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
Yu. G. Pashkevich
中科院分区：
文献类型：
--
作者：
E. S. Zhitlukhina;K. V. Lamonova;S. M. Orel;P. Lemmens;Yu. G. Pashkevich
本论文的研究对象是含金属的锥型配合物中由晶体学畸变引起的自旋态跃迁。过渡元素（Fe 2+，Co 3+）均为3d 6组态，具有低自旋（LS，S= 0）、中自旋（IS，S= 1）和高自旋（HS，S= 2）三种不同的自旋态.它们已被研究的晶场近似的框架下，通过有效的核电荷Zeff和氧笼扭曲。SS的稳定性的功能已经计算与/不占自旋轨道耦合。揭示了SS存在偶然简并的一些临界点。在临界点附近，可以忽略的畸变可以严重改变SS。结果表明，锥体MeO 5络合物的基态散射强度对畸变的对称性和大小非常敏感。建立了参数空间“有效电荷”-“畸变量”的SS图。结果表明，IS状态存在作为基态的所有考虑的扭曲与相应的选择Zeff。Jahn-Teller扭曲在宽范围的Z eff中稳定IS状态。在Jahn-Teller畸变的某一阈值量级上，观察到IS态的电子密度分布的类轨道重新取向。
Spin state (SS) transitions in metal-containing pyramidal complexes that originate from crystallographic distortions are the research subject of this work. The transition elements are considered to be in the 3d 6 configuration (Fe 2+, Co 3+), and they display three different SSs: low-spin (LS, S= 0), intermediate-spin (IS, S= 1) and high-spin (HS, S= 2) states. They have been studied in the frame of the crystal field approximation via the effective nuclear charge Z eff and under oxygen cage distortions. The features of the SS stability have been calculated with/without accounting for spin–orbit coupling. Some critical points at which an accidental degeneracy of the SSs exist have been revealed. Near the critical points, negligible distortions can crucially change the SS. It is demonstrated that the ground SS of the pyramidal MeO 5 complex is very sensitive to the symmetry and magnitude of its distortions. SS diagrams in the parameter space'effective charge'–'distortion magnitude'have been established. It is revealed that the IS state exists as a ground state for all considered distortions with a corresponding choice of Z eff. Jahn–Teller distortions stabilize the IS state in a wide range of Z eff. The orbital-like reorientation of the electron density distribution was observed for the IS state at some threshold magnitude of Jahn–Teller distortions.
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影响因子：
3.7
作者：
C. Frontera;J. L. Garc'ia-Munoz;A. Llobet;M. Aranda
通讯作者：
C. Frontera;J. L. Garc'ia-Munoz;A. Llobet;M. Aranda
层状钴氧化物的相演化与钴氧基面不同波纹的关系
DOI：
10.1140/epjb/e2002-00407-3
发表时间：
2002
期刊：
The European Physical Journal B - Condensed Matter and Complex Systems
影响因子：
--
作者：
Hua Wu
通讯作者：
Hua Wu
金字塔复合体中 3d 离子自旋态的演化
影响因子：
0.8
作者：
E. Zhitlukhina;K. Lamonova;S. M. Orel;Y. Pashkevich
通讯作者：
Y. Pashkevich
低自旋Fe^(2)对下地幔成分的影响
影响因子：
3.7
作者：
E. Gaffney;D. L. Anderson
通讯作者：
D. L. Anderson
影响因子：
--
作者：
Slater, JC
通讯作者：
Slater, JC