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.
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 Neel 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 expected TN 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.