华东师范大学学报（自然科学版）Issue(3)：100-108,9.DOI:10.3969/j.issn.1000-5641.2025.03.012
NMTO方法对金红石结构RuO2的计算研究
Computational study of rutile-structured RuO2 using NMTO method
向悦 1梁敏 1王艺苏 1谢文辉2
作者信息
- 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 物理与电子科学学院,上海 200241||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
- 折叠
摘要
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.关键词
密度泛函理论计算/金红石结构RuO2/NMTO方法Key words
density functional theory calculations/rutile-structured RuO2/NMTO method分类
数理科学引用本文复制引用
向悦,梁敏,王艺苏,谢文辉..NMTO方法对金红石结构RuO2的计算研究[J].华东师范大学学报（自然科学版）,2025,(3):100-108,9.
