The data of the article “High spin polarization rate and weak perpendicular magnetic anisotropy in antiperovskite PtcFe3N”

All calculations were performed using the Vienna ab initio simulation package (VASP) calculation program. All data processing is carried out using Origin software. Calculate the exchange correlation potential using the Perdew, Burke, and Ernzerhof (PBE) forms of generalized gradient approximation (GGA). The cut-off energy is 500 eV, and the convergence criteria for energy and force are set to 5 × 10-6 eV/Å and 0.001 eV/Å, respectively. Unless otherwise specified, the K-point grid in the Brillouin zone is selected as 13 × 13 × 13. Apply a Ueff value of 2.18 eV to the d orbitals of Pt. The Ueff (U-J) value was tested using the linear response approximation method, as shown in Figure 1. The electronic structure and magnetic properties of PtcFe3N were compared with undoped Fe4N in the article. The crystal structures of PtcFe3N and Fe4N after structural optimization are shown in Figure 2. Using the PHONOPY package, a 2 × 2 × 2 supercell was employed with K point set to 3 × 3 × 3 to measure the phonon spectrum of PtcFe3N, as shown in Figure 3 (a); The dynamic simulation process of PtcFe3N using 3 × 3 × 3 supercell and K point set as 1 × 1 × 1 shows the relationship between the total energy and time at 300K. As shown in Figure 3 (b). Due to the presence of heavy metal Pt atoms, there is a strong spin orbit coupling (SOC) effect in PtcFe3N. Therefore, the influence of SOC on the band and magnetic moment of PtcFe3N was studied in this paper. The band diagram of PtcFe3N when considering SOC is shown in Figure 4 (a). When SOC is not considered, the spin up and spin down band structures of PtcFe3N and Fe4N are shown in Figure 4 (b) and (c). The magnetic moments of PtcFe3N and Fe4N without considering SOC are shown in Table 1. The total density of states (TDOS) and atomic partial wave density of states (PDOS) of PtcFe3N and Fe4N are shown in Figure 5. The charge transfer of PtcFe3N and Fe4N is shown in Table 2. The differential charge density plots of PtcFe3N and Fe4N are shown in Figure 6. The spin magnetic moment and orbital magnetic moment of PtcFe3N when considering SOC are shown in Table 3. The spin polarized projected density of states of PtcFe3N in the z-axis direction, as well as the d-orbital partial wave density of Pt atoms with and without SOC, are shown in Figure 7. When calculating the density of states (DOS) and magnetic anisotropy (MAE), the K-point grid is increased to 21 × 21 × 21. As PtcFe3N is a bulk material, the specific focus of the study is on the magnetic crystal anisotropy (MCA) in MAE. The total MCA and atomic resolved MCA of PtcFe3N and Fe4N are shown in Figure 8 (a) and (d). The orbital resolution MCA of FeIIAa and FeIIB in PtcFe3N is shown in Figures 8 (b) and (c); The orbital resolution MCA of FeIIAa and FeIIB in Fe4N is shown in Figure 8 (e) and (f). The MCA values of PtcFe3N and other anti perovskite nitrides are shown in Table 4.