Update ABACUS_23_12_2024.md

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-ABACUS Can Do This Too? Microscopic Probing Combined with DFT (ABACUS+TB2J) to Explore the Microscopic Magnetism of GeFe₃N Material
+---
+title: "What Can ABACUS Do Too? | Microscopic Probing Combined with DFT (ABACUS+TB2J) to Explore the Microscopic Magnetism of GeFe₃N Material"
+date: 2024-12-13
+categories:
+- ABACUS
+---
 
 Recently, the research group led by Zhiwei Li from the School of Physical Science and Technology at Lanzhou University and the research group led by Hanjie Guo from the Songshan Lake Materials Laboratory collaborated. A research paper titled "Short-range order and strong interplay between local and itinerant magnetism in GeFe₃N" published in "Physical Review B" used microscopic probing combined with DFT calculations (ABACUS+TB2J) to reveal the unique magnetic behavior of the GeFe₃N compound [1]. This compound belongs to the space group I4/mcm, has a complex crystal structure and unique microscopic magnetism, and has attracted extensive attention. This article will introduce the crystal structure, magnetic behavior, and the physical mechanism behind it of GeFe₃N based on this research paper. Master's student Tinghai Zhang is the first author, and Yantao Cao, Bo Zhang, and Liang Qiao provided experimental and data analysis support.
 
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 ## Crystal Structure
 
 The crystal structure of GeFe₃N is shown in Figure 1. In this structure, Ge and N atoms are located at Wyckoff sites 4b (0, 0.5, 0.25) and 4c (0, 0, 0), respectively, while Fe atoms occupy two different sites: FeI is located at 4a (0, 0, 0.25), and FeII is located at 8h (0.19, 0.69, 0). It is particularly noteworthy that the FeII atom is rotated relative to the FeI atom, resulting in its deviation from the diagonal position (0.25 0.75 0). This structural difference provides the basis for the magnetic behavior of GeFe₃N.