SrRuO_3的电子结构与磁性研究  

FIRST-PRINCIPLES STUDY ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF PEROVSKITE RUTHENATE SrRuO_3

作　　者：谭明秋[1] 陶向明[1] 何军辉[1] 

机构地区：[1]浙江大学物理系,杭州310027

出　　处：《物理学报》2001年第11期2203-2207,共5页Acta Physica Sinica

基　　金：国家教育部留学回国人员科研启动基金 (批准号 :2 0 0 0 367)资助的课题~~

摘　　要：用自洽的全势能线性丸盒轨道能带方法计算了氧化物体系SrRuO3(SRO)的电子结构和磁性 .对于理想的立方钙钛矿结构的计算得出的电子结构明显改善了已有的计算结果 :每个元胞的磁矩为 1 2 9μB ,按原子球划分为 0 84μB Ru原子和 0 11μB O原子 ;Sr原子上的自旋磁矩几乎为零 ;费米能级处的态密度N(EF)为 4 3 5 (states Ryd f.u .) .关于实际的正交结构SRO ,计算得出磁矩为 1 0 8μB f.u .的铁磁性基态 ,费米能级处的态密度N(EF)为 61 0(states Ryd f.u .) ,电子线性比热系数γ为 10 60mJ mol·K2 .结果说明SRO是一宽能带的巡游铁磁性体系 .We report a self-consistent full-potential linear muffin tin orbitals(LMTO) band structure calculation on the electronic and magnetic properties of Ru-based perovskite SrRuO3 (SRO) in this article. For the assumed simple cubic SRO with-lattice constant a = 0.392 nm, the calculated spin moment per SrRuO3 unit is 1.29 mu (B). Most part of this spin moment (approximately 65%) is located on the Ru site within a unit cell. The density of states (DOS) of electrons near the Fermi energy is 43.5 (states/Ryd/f. u.). For real orthorhombic SRO, our ISDA calculation predicts a ferromagnetic ground state with 1.08 mu (B) moment per unit formula. The Sommerfeld constant is 10.6 mJ/mol . K-2 deduced from the calculated DOS near the Fermi energy. All these findings showed that SRO is an itinerant ferromagnet with wide energy bands.

关 键 词：电子结构 磁性 SRRUO3 高温氧化物超导体 

分 类 号：TM26[一般工业技术—材料科学与工程]