BiFeO_3多铁性的第一性原理研究  

First-principle Study of the Multiferroism in BiFeO_3

作　　者：李静[1] 吴银忠[2] 蔡田怡[1] 雎胜[1] 

机构地区：[1]苏州大学物理科学与技术学院,江苏苏州215006 [2]常熟理工学院物理与电子工程学院,江苏常熟215500

出　　处：《常熟理工学院学报》2013年第2期6-9,共4页Journal of Changshu Institute of Technology

基　　金：国家自然科学基金项目"拓扑绝缘体和多铁性薄膜复合结构的表面磁输运研究"(11104193);"铁电垒磁性隧道结中的非对称界面效应"(11274054);"铁电隧道结的输运理论研究"(11047007)

摘　　要：利用第一性原理计算方法系统研究了BiFeO_3的晶格结构、电子结构、铁电性质和磁性质.计算结果表明:BiFeO_3是具有菱面体畸变钙钛矿结构的反铁磁绝缘体,这与实验结果一致;同时预测BiFeO_3的铁电极化强度高达104.0μC/cm^2,显示BiFeO_3在铁电和多铁器件上的潜在应用.Density-functional theory with generalized gradient approximation is applied to study the ground-state structural and electronic properties of muhiferroic BiFeO3. The crystal structure is found to be rhombohedral with ferroelectric space group R3c, and the electronic structure is found to be insulating and antiferromagnetic, both of which are in excellent agreement with available experiments. A large ferroelectric polarization of 104.0 μC/cm^2 is predicted with the Berry - Phase method, showing its potential application in ferroelectric and multi-ferroic devices.

关 键 词：第一性原理计算 BiFeO_3 多铁性 

分 类 号：O469[理学—凝聚态物理]