First-principles study of electronic and magnetic structure in layered cobaltite Na0.75CoO2
First-principles study of electronic and magnetic structure in layered cobaltite Na0.75CoO2
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DOI：
10.1063/1.1691211
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发表时间：
2004-05
影响因子：
3.2
通讯作者：
H. Okabe;M. Matoba;T. Kyōmen;M. Itoh
中科院分区：
文献类型：
--
作者：
H. Okabe;M. Matoba;T. Kyōmen;M. Itoh
考虑Na离子的位置，通过LDA+U方法计算了Na0.75CoO2的电子结构。 Co离子的磁矩受Co离子和Na离子之间的键距的强烈影响，并且分布异常。这意味着该材料中出现电荷歧化态（2Co3.25+→Co3.25+δ+Co3.25−δ）。因此，Na0.75CoO2 的磁性基态是由随机分布的磁性 Co 离子产生的类自旋玻璃的短程有序态。考虑到 Na 离子的位置，通过 LDA+U 方法计算了 Na0.75CoO2 的电子结构。 Co离子的磁矩受Co离子和Na离子之间的键距的强烈影响，并且分布异常。这意味着该材料中出现电荷歧化态（2Co3.25+→Co3.25+δ+Co3.25−δ）。因此，Na0.75CoO2 的磁性基态是由随机分布的磁性 Co 离子产生的类自旋玻璃的短程有序态。
The electronic structure of Na0.75CoO2 has been calculated by the LDA+U method, considering the location of Na ions. The magnetic moments of Co ions are strongly influenced by the bond distances between the Co and Na ions, and are unusually distributed. This implies the occurrence of a charge disproportionation state (2Co3.25+→Co3.25+δ+Co3.25−δ) in this material. The magnetic ground state of Na0.75CoO2 is therefore a spin-glass-like, short-range ordered state resulting from randomly distributed magnetic Co ions.The electronic structure of Na0.75CoO2 has been calculated by the LDA+U method, considering the location of Na ions. The magnetic moments of Co ions are strongly influenced by the bond distances between the Co and Na ions, and are unusually distributed. This implies the occurrence of a charge disproportionation state (2Co3.25+→Co3.25+δ+Co3.25−δ) in this material. The magnetic ground state of Na0.75CoO2 is therefore a spin-glass-like, short-range ordered state resulting from randomly distributed magnetic Co ions.