反铁磁状态层状Co基复合氧化物Ca2Co2O5电子学性质的研究

量子电子学报

反铁磁状态层状Co基复合氧化物Ca2Co2O5电子学性质的研究

张飞鹏1,2*，张久兴3，施加利3，张静文3，杜玲枝1，张坤书1，李辉1，王朝勇1

1. 河南城建学院数理学院，建筑光伏一体化技术河南省工程实验室，平顶山 467036； 2. 石家庄铁道大学材料科学与工程学院，石家庄 050043； 3.合肥工业大学材料学院，新型功能材料与器件安徽省重点实验室，合肥 230009

出版日期:2019-05-28 发布日期:2019-05-14
作者简介:张飞鹏（1980－），男，河南省人，博士，副教授，硕士生导师，主要从事凝聚态物理与功能材料方面的研究。
基金资助:
Supported by National Natural Science Foundation of China (国家自然科学基金, 51572066), Natural Science Foundation of Henan Province of China (河南省自然科学基金项目, 162300410007) , Scientific and Technological Research Foundation of Henan Province of China (河南省科技计划项目, 132300410071)

Investigation of Electronic Properties of Anti-ferromagnetic State Co-based Layered Ca2Co2O5 Compound Oxide

ZHANG Feipeng1,2*, ZHANG Jiuxing3, SHI Jiali3, ZHANG Jingwen3, DU Lingzhi1, ZHANG Kunshu1, LI Hui1, WANG Chaoyong1

1. Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Sciences, Henan University of Urban Construction, Pingdingshan 467036, China; 2. School of Materials Sciences and Engineering, Shijiazhuang Tiedao University, Shijiazhuang 050043, China; 3. Anhui Provincial Key Laboratory of Advanced Functional Materials and Devices, College of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China

Published:2019-05-28 Online:2019-05-14

摘要/Abstract

摘要： 基于密度泛函理论方法分析研究了一种低自旋反铁磁状态Co基层状复合氧化物Ca2Co2O5的电子学性质。结果表明，其能带中均包括5个子带，其中费米能级附近的能带中的能级数量较多，具有较宽的分布。向上自旋的电子形成半导体型能带，带宽为0.0112 eV，向下自旋的电子形成金属型能带。在费米能级附近，s、p、d电子对其态密度的贡献程度逐渐提高。CaCoO层对总态密度贡献较大，CoO层对总态密度贡献较小。Ca中电子主要在远离费米能的位置形成能带，Co中电子主要在费米能附近形成能带，O中电子主要在-19 eV和费米能形成能带，Co d电子和O p电子贡献这种反铁磁状态层状Co基复合氧化物Ca2Co2O5的电子学性质。

关键词: 材料, Ca2Co2O5, 反铁磁态, 电子学性质

Abstract: The electronical properties of a kind of anti-ferromagnetic Co-based layered compound oxide Ca2Co2O5 have been investigated by the pseodopotential as well as the plane wave function method. The results show that there are five sub-bands for spin up and down electrons, the bands near Fermi energy are many which show wider allocation. The spin up electrons forms semiconductor type band structure with indirect band gap of 0.0112 eV; nevertheless the spin down electrons forms the metallic band structure. The s electrons form density of states least, the p state electrons form density of state more and the d state electrons form density of state most. The electrons of the CaCoO sub-layer contribute to the system much more than that of the electrons of CoO sub-layer. The Ca electrons contribute to density of state far from Fermi level, the Co electrons contribute to density of states near Fermi level, and the O electrons form bands near Fermi level as well as -19 eV. The Co d and O p electrons contribute to electronic properties of the anti-ferromagnetic Co-based layered oxide Ca2Co2O5.

Key words: Materials, Ca2Co2O5, Anti-ferromagnetic, Electronical properties

张飞鹏1,2*，张久兴3，施加利3，张静文3，杜玲枝1，张坤书1，李辉1，王朝勇1. 反铁磁状态层状Co基复合氧化物Ca2Co2O5电子学性质的研究[J]. 量子电子学报.

ZHANG Feipeng1,2*, ZHANG Jiuxing3, SHI Jiali3, ZHANG Jingwen3, DU Lingzhi1, ZHANG Kunshu1, LI Hui1, WANG Chaoyong1. Investigation of Electronic Properties of Anti-ferromagnetic State Co-based Layered Ca2Co2O5 Compound Oxide[J]. Chinese Journal of Quantum Electronics.

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