华东师范大学学报（自然科学版） ›› 2025, Vol. 2025 ›› Issue (3): 100-108.doi: 10.3969/j.issn.1000-5641.2025.03.012

• 物理学与电子学 • 上一篇    

NMTO方法对金红石结构RuO2的计算研究

向悦1, 梁敏1, 王艺苏1, 谢文辉1,2,*()   

  1. 1. 华东师范大学 物理与电子科学学院, 上海　200241
    2. 华东师范大学 纳光电集成与先进装备教育部工程研究中心, 上海　200062
  • 收稿日期:2024-11-14 出版日期:2025-05-25 发布日期:2025-05-28
  • 通讯作者: 谢文辉 E-mail:whxie@phy.ecnu.edu.cn

Computational study of rutile-structured RuO2 using NMTO method

Yue XIANG1, Min LIANG1, Yisu WANG1, Wenhui XIE1,2,*()   

  1. 1. School of Physics and Electronic Science, East China Normal University, Shanghai　200241, China
    2. Engineering Research Center for Nano-Optoelectronics Integration and Advanced Equipment, Ministry of Education, East China Normal University, Shanghai　200062, China
  • Received:2024-11-14 Online:2025-05-25 Published:2025-05-28
  • Contact: Wenhui XIE E-mail:whxie@phy.ecnu.edu.cn

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摘要：

采用基于密度泛函理论的NMTO(Nth-order muffin-tin orbital)方法, 对金红石结构RuO2进行了自洽计算研究. 计算结果显示, 在考虑电子关联效应时, RuO2呈现出具有交替磁性特性的反铁磁有序; 而若不考虑电子关联效应, RuO2则无磁性. 将NMTO方法的计算结果与基于赝势平面波方法的VASP计算结果进行对比, 发现NMTO方法能够合理地描述非密堆积金红石结构RuO2的物理性质. 此外, 通过NMTO方法特有的折叠技术还成功获取了基于Ru的d电子轨道的紧束缚模型参数. 这些参数与通过VASP(Vienna ab-initio simulation package)方法结合最大局域化Wannier函数得到的参数高度一致, 差异很小. 研究表明, NMTO方法能够很好地描述RuO2的性质, 其特有的折叠技术能够给出合理的紧束缚参数, 从而有助于深入理解RuO2的物性.

关键词: 密度泛函理论计算, 金红石结构RuO2, NMTO方法

Abstract:

In this study, we employed a density functional theory to perform self-consistent calculations on rutile-structured RuO2. The results reveal that when electronic correlation effects are included, RuO2 exhibits antiferromagnetic ordering with alternating magnetic characteristics; however, without these effects, RuO2 remains nonmagnetic. A comparison between the results of the NMTO(Nth-order muffin-tin orbital) method and those obtained using the pseudopotential plane-wave method in VASP(Vienna ab-initio simulation package) indicated that the NMTO method can effectively describe the physical properties of the loosely packed rutile structure of RuO2. Additionally, by combining the NMTO method with its unique downfolding technique, we successfully obtained tight-binding model parameters for Ru d-electronic orbitals. These parameters are highly consistent with those derived from VASP combined with maximally localized Wannier functions, showing minimal differences. This study demonstrates that the NMTO method can accurately describe the properties of RuO2 and provide reliable tight-binding parameters via its downfolding technique, thereby providing a deeper understanding of the physical properties of the material.

Key words: density functional theory calculations, rutile-structured RuO2, NMTO method

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