RAlX系列化合物的价电子结构、结合能和磁矩  

Valence structures,binding energy and magnetic moment of RAlX series compounds

作　　者：彭思琦 殷林瀚 李博洋 冯奕晨 王泰 郭永权[1] 李宝让[1] PENG Siqi;YIN Linhan;LI Boyang;FENG Yichen;WANG Tai;GUO Yongquan;LI Baorang(School of Energy Power and Mechanical Engineering,North China Electric Power University,Beijing 102206,China;China Three Gorges Renewables(group)Yangjiang Power Generation Corporation Limited,Yangjiang 529500,China)

机构地区：[1]华北电力大学能源动力与机械工程学院,北京102206 [2]三峡新能源阳江发电有限公司,广东阳江529500

出　　处：《兵器材料科学与工程》2023年第4期33-39,共7页Ordnance Material Science and Engineering

基　　金：国家自然科学基金(11274110)。

摘　　要：针对RAlX(R=La,Ce,Pr;X=Ge,Si)系列化合物,基于固体与分子经验电子理论(EET)构建含4f电子的稀土元素Ce和Pr的杂化表。对EET理论中的K公式进行适应性修正,用修改后的公式计算单质稀土Ce和Pr的内聚能、熔点和磁矩等性能,计算结果与试验结果相符,验证了杂化表的可靠性。用新的杂化表计算Weyl半金属RAlX(R=La,Ce,Pr;X=Ge,Si)的价电子结构(VES)、结合能与磁矩,计算得到的键长和磁矩与试验结果基本一致。结果表明:RAlX化合物的VES与晶体结构、结合能和磁矩有很强的相关性。The hybrid tables of rare earth Ce and Pr 4f electrons was constructed based on the empirical electron theory(EET)of solids and molecules for the RAlX(R=La,Ce,Pr;X=Ge,Si)series compounds.The K formula in EET theory was adaptively modified,and the cohesive energy,melting point,and magnetic moment of rare earth elements Ce and Pr were calculated using the modified formula.The calculated results were consistent with experimental results,verifying the reliability of the hybrid table.The valence electron structure(VES),binding energy and magnetic moment of Weyl semi metal RAlX(R=La,Ce,Pr;X=Ge,Si)were calculated using the new hybrid table.The calculated bond length and magnetic moment were basically consistent with the experimental results.The results show that the VES of RAlX compounds is strongly related to crystal structure,binding energy and magnetic moment.

关 键 词：固体与分子经验电子理论 RAlX 价电子结构 结合能 4f磁矩 

分 类 号：TB34[一般工业技术—材料科学与工程]