第一性原理的方法研究EuTiO3的电子结构和磁性质
First principles investigation on electronic structure and magnetic properties of EuTiO3
吴廷渊 1曹海霞1
作者信息
- 1. 苏州大学物理科学与技术学院,江苏苏州,215006
- 折叠
摘要
从第一性原理出发,基于密度泛函理论,利用GGA+U的方法系统地阐述了EuTiO3的电子结构和磁性质.运用海森堡模型,计算了EuTiO3的最近邻和次近邻交换相互作用.考虑A、C、G和F型4种不同的磁结构,通过改变有效U的值,可以得到当U≤4eV时,EuTiO3的基态是G型反铁磁,而在U≥5eV时,铁磁态是最稳定的.
Abstract
Our calculations are performed using the first-principles density-functional theory.The generalized-gradient approximation(GGA)+U methods are used to systematically elaborate the dec-tronic structure and magnetic properties of EuTi03.A,C and G types are antiferromagnetie structures and F type is ferromagnetic structure.The nearest-neighbour(nn)exchange interaction(J1)and next-nearest·nei~bour(nnn)exchange interaction(J2)Can be calculated from the total energy offour different magnetic configurations by the Heisenberg Hamiltionian.We consider four different magnetic structures,A,C,G,F,we find that the G-type antiferromagnetic structure is the most sta-ble when U≤4 eV,to the contrary,when U≥5 eV,the ground state is ferromagnetic.
关键词
EuTiO3/第一性原理/G型反铁磁/GGA+UKey words
EuTiO3/first principles/G-type/antiferromagnetic/GGA+U引用本文复制引用
基金项目
国家自然科学基金(11104194)
国家自然科学基金(50832002)
出版年
2012
NETL
NSTL
维普
万方数据