双钙钛矿反铁磁体Mn_(2)FeOsO_(6)的合成条件和磁性性质的理论预测  

Prediction of Synthesis Condition and Magnetic Property of Screened Metallic Double-Perovskite Antiferromagnet Mn_(2)FeOsO_(6)

作　　者：李军 金尚健 赵爽 姚道新 李满荣 LI Jun;JIN Shangjian;ZHAO Shuang;YAO Daoxin;LI Manrong(Key Laboratory for Microstructural Material Physics of Hebei Province,School of Science,Yanshan University,Qinhuangdao 066004,Hebei,China;State Key Laboratory of Optoelectronic Materials and Technologies,School of Physics,Sun Yat-sen University,Guangzhou 510275,Guangdong,China;Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education,School of Chemistry,Sun Yat-sen University,Guangzhou 510275,Guangdong,China;School of Science,Hainan University,Haikou 570228,Hainan,China)

机构地区：[1]燕山大学理学院,河北省微结构材料物理重点实验室,河北秦皇岛066004 [2]中山大学物理学院,光电材料与技术国家重点实验室,广东广州510275 [3]中山大学化学学院,生物无机与合成化学教育部重点实验室,广东广州510275 [4]海南大学理学院,海南海口570228

出　　处：《高压物理学报》2024年第1期51-64,共14页Chinese Journal of High Pressure Physics

基　　金：National Natural Science Foundation of China(22090041,11974432,92165204);National Key Research and Development Program of China(2018YFA0306001,2022YFA1402802);Guangdong Basic and Applied Basic Research Foundation(2019A1515011337);Natural Science Foundation of Hebei Province(A2021203010);Leading Talent Program of Guangdong Special Projects(201626003);International Quantum Academy of Shenzhen(SIQSE202102);Program for Guangdong Introducing Innovative and Entrepreneurial Teams(2017ZT07C069)。

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Mn_(2)FeOsO_(6),它具有极高的反铁磁Néel相变温度(TN)。大量分析表明Mn_(2)FeOsO_(6)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,Mn_(2)FeOsO_(6)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Mn_(2)FeOsO_(6)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 Mn_(2)FeOsO_(6),with a high AFM Néel transition temperature(TN).Through extensive analysis,we demonstrate that Mn_(2)FeOsO_(6) 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 Mn_(2)FeOsO_(6) 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.

关 键 词：双钙钛矿 反铁磁体 Mn_(2)FeOsO_(6) 

分 类 号：O521.2[理学—高压高温物理]