Crystal electric field of P2-Na_xCoO_2 for the intermediate spin state of Co~(3+)

G. J. Shu; F. C. Chou

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Crystal electric field of P2-Na_xCoO_2 for the intermediate spin state of Co~(3+)

机译：Co〜（3+）中间自旋态的P2-Na_xCoO_2的晶体电场

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The magnetic moment per Co~(4+) of P2(γ)-type Na_xCoO_2 in the Curie-Weiss metal regime is revisited and examined under a proposed modification of the octahedral crystal electric field (CEF). The proposed model explains the origin of the existence of the intermediate state S = 1 for Co~(3+) through an exciton-like elementary excitation of the narrow gap between the split e_g and t_(2g) groups. The CoO_2 layer is proposed to be constructed from the tilted edge-sharing square-planar CoO_2 chains with interchain coupling. The square-planar CEF of CoO_2 requires covalent bond formation between Co and the four in-plane neighboring oxygens, while the oxygens sitting in the neighboring chains can be viewed as apical oxygens of low effective charge for a CoO_6 pseudo-octahedron. The reason why angle-resolved photoemission spectroscopy failed to observe the local-density approximation (LDA) predicted e_g~' hole pockets at k_z = 0 and the reversed order of the t_(2g) splittings between LDA and CEF calculations can also be resolved using the proposed model.

机译：在拟定的八面体晶体电场（CEF）修正下，对居里-魏斯金属态下P2（γ）型Na_xCoO_2的每个Co〜（4+）的磁矩进行了重新研究。所提出的模型通过对分裂的e_g和t_（2g）组之间的窄间隙进行类似激子的基本激发，解释了Co〜（3+）中间状态S = 1的存在的起源。 CoO_2层建议由倾斜的，边缘共享的方平面CoO_2链通过链间耦合构造。 CoO_2的方形平面CEF需要在Co与四个平面内相邻氧之间形成共价键，而位于相邻链中的氧对于CoO_6伪八面体而言可以视为低有效电荷的顶部氧。角度分辨光发射光谱法未能观察到k_z = 0时的局部密度近似（LDA）预测的e_g〜'空穴腔以及LDA和CEF计算之间的t_（2g）分裂逆序的原因也可以使用以下方法解决：建议的模型。

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来源
《Physical review》 |2013年第15期|155130.1-155130.5|共5页
作者
G. J. Shu; F. C. Chou;
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作者单位

Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan, Republic of China;

Center for Condensed Matter Sciences, National Taiwan University, Taipei 10617, Taiwan, Republic of China,National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan, Republic of China;

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crystal and ligand fields; spinorbit coupling, zeeman and stark splitting, jahnteller effect; saturation moments and magnetic susceptibilities; narrowband systems; intermediatevalence solids;

机译：晶体和配体场;自旋轨道耦合;塞曼和斯塔克分裂;詹特勒效应;饱和力矩和磁化率;窄带系统;中价固体;

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Crystal electric field of P2-Na_xCoO_2 for the intermediate spin state of Co~(3+)

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