Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn2FeOsO6
doi: 10.11858/gywlxb.20230783
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摘要: 提出了一种理论方法，用于预测复杂磁性双钙钛矿化合物的电子构型、多晶体形态、合成条件和物理性质。该方法对于双钙钛矿化合物的预测准确且高效。确定了一种反铁磁金属材料Mn2FeOsO6，它具有极高的反铁磁Néel相变温度（TN）。大量分析表明Mn2FeOsO6在费米能级附近具有很高的态密度和反铁磁构型，总磁矩为零。本研究结果表明，Mn2FeOsO6的TN高达680 K，代表自旋电子学领域的一个潜在突破。构建了Mn2FeOsO6的TN的复杂磁性模型，获得了相对可靠的磁激发谱，可与潜在的中子散射谱进行比较。这一理论方法得到的合成条件符合许多已合成的双钙钛矿化合物的实验合成条件，且该方法具有预测其他复杂磁性构型的潜力。研究成果有望在新型双钙钛矿材料的大数据预测中发挥关键作用。Abstract: We present a theoretical approach for predicting the electron configuration, polymorph, synthesis condition, and physical properties of complex magnetic double perovskite compounds. Our method is reasonable and computationally efficient, allowing us to identify an antiferromagnetic (AFM) metallic material, namely Mn2FeOsO6, with a high AFM Néel transition temperature (TN). Through extensive analysis, we demonstrate that Mn2FeOsO6 possesses a high density of states near the Fermi level and an AFM configuration, resulting in a zero total magnetic moment. Our findings suggest that the expectedTN of Mn2FeOsO6 is as high as 680 K, representing a potential breakthrough in the field of spintronics. We have also constructed a sophisticated magnetic model for this material, and obtained a reasonably reliable magnetic excitation spectrum potentially comparable with neutron scattering spectra. This theoretical approach provides synthesis conditions that are consistent with many synthesized double perovskite compounds in experiments, and it holds promise for the prediction of other complex magnetic configurations. Our study may play a key role in the big data prediction of novel double perovskite materials.
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Key words:
- double-perovskite /
- antiferromagnet /
- Mn2FeOsO6
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Figure 1. (a) Possible combinations of Mn2BB′O6 in the chemical space of B and B′ cations under charge balance (The possible, reported, and inexistent compounds are displayed in green, red, and blank, respectively. The numbers marked for the 20 known compounds denote the space group types listed on the right side.); (b)–(e) the crystal structures of some of the known compounds, including Mg3TeO6-type (R
$ \overline{3} $ )[36–37], Ni3TeO6-type (R3)[38–39], β-Li3VF6-type (C2/c)[40–42], and GdFeO3-type (P21/n)[43–44](To ensure that our calculations are compatible with different magnetic configurations and atomic distortions, we have useda 40-atom super-cell, which can be considered as a (2, 2, 2) multiple of the ideal single perovskite structure alongthe three axes of Cartesian coordinates[50–51]. (b)–(e) also show the examples of collinear magnetic structure thatwe considered structure optimization with (b) FM, (c) Type Ⅰ AFM, (d) Type Ⅱ AFM and (e) Type Ⅲ AFM.)
Figure 2. E-p curves of Mn2FeWO6 and Mn2FeMoO6, as well as Mn2FeOsO6 with the magnetic structures in Table 1. (All these results are fitted by Brich-Murnaghan function Eq. (3) in consideration of the lowest energy of four collinear magnetic configurations.)
Figure 3. DFT results of Mn2FeOsO6 in consideration of SOC, DFT+U (UFe = 4.6 eV, UMn = 4 eV, UOs = 2.0 eV) and non-collinear magnetism: (a) the predicted atomic and magnetic structures, with a distorted GdFeO3-type monoclinic structure (P21/n) as for Mn2FeReO6[16, 29–30] (The arrow on each atom represents the spin orientation and the size of spin value. Every spin is almostlaying at <001> direction, forming a relatively ideal AFM configuration.); (b) energy band structure near Fermi level andspin-resolved density of states (DOS) (Mn2FeOsO6 has no bandgap, forming as conductor. There is a suspectedformation of Dirac points between wavevectors B-D, marked by red rectangle and arrow. The DOS of spin-upand spin-down are basically the same, verifying the AFM configuration of Mn2FeOsO6.)
Figure 4. Magnetism of Mn2FeOsO6: (a) calculated magnetization and magnetic susceptibility via classical Monte Carlo simulation (The red line represents the theoretical total magnetic moment M divided by saturation magnetic moment Mmax, while the blue line represents the relative magnetic susceptibility χ, both indicating the phase transition positions around temparature T about 480 K.); (b) simulated excitation spectrum using SpinW package (The vertical axis represents the energy of the excitation spectrum,and the colors correspond to the intensity of the excitation spectrum.)
Table 1. Structural and electronic properties of the 7 experimentally realized TMO double perovskite-related compounds, along with the predicted Mn2FeOsO6. Here
$n_{\mathrm{d}} $ ≥14 provide certain displacement and deformation due to the influence of strong magnetism, resulting in low symmetry (R3 and P21/n)Compound Space group nd Synthesis conditions Physical properties Magnetic structure Ref. Mn2FeMoO6 R3 16 1350 ℃, 8 GPa Multiferroic,
TC = 337 KType-Ⅱ AFM [17] Mn2FeWO6 R3 14 1400 ℃, 8 GPa Second-Harmonic generation,
TN = 70 KType-Ⅰ AFM [24] Mn2MnWO6 R3 15 1400 ℃, 8 GPa TN = 58 K Type-Ⅰ AFM [15] Mn2CoReO6 P21/n 14 1300 ℃, 8 GPa Semiconductor, TN = 94 K Type-Ⅱ AFM [26] Mn2FeReO6 P21/n 17 1350 ℃, 5/11 GPa Half-metal, TC = 520 K Type-Ⅲ AFM [16, 29–30] Mn2MnReO6 P21/n 17 1400 ℃, 5/8 GPa Semiconductor, TN = 50 K Type-Ⅱ AFM [29, 31] Mn2NiReO6 P21/n 17 1573 ℃, 8 GPa Semiconductor, TN = 80 K Type-Ⅱ AFM [73] Mn2FeOsO6 P21/n 18 5 GPa Metal, TN = 680 K Type-Ⅲ AFM This work 
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Table 2. Magnetic exchange
$J_{i j}$ between magnetic ions within a magnetic unit cell of Mn2FeOsO6i j Jij/meV i j Jij/meV i j Jij/meV i j Jij/meV Mn1 Mn2 0.97 Mn2 Mn3 −19.20 Mn3 Fe1 1.01 Mn4 Os2 −15.77 Mn1 Mn3 40.48 Mn2 Mn4 39.88 Mn3 Fe2 13.49 Fe1 Fe2 −12.01 Mn1 Mn4 −20.07 Mn2 Fe1 15.06 Mn3 Os1 −16.74 Fe1 Os1 35.37 Mn1 Fe1 −14.33 Mn2 Fe2 18.32 Mn3 Os2 15.65 Fe1 Os2 35.37 Mn1 Fe2 −16.58 Mn2 Os1 12.26 Mn4 Fe1 −1.26 Fe2 Os1 9.14 Mn1 Os1 −12.72 Mn2 Os2 25.43 Mn4 Fe2 −13.27 Fe2 Os2 −33.49 Mn1 Os2 −27.35 Mn3 Mn4 28.61 Mn4 Os1 17.05 Os1 Os2 −6.61
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