摘要
采用第一性原理方法计算了铁酸铋及掺铬铁酸铋的电子结构和光学特性等。计算结果表明BiFeO3及Bi2FeCrO6是间接带隙材料,所得到的BiFeO3和Bi2FeCrO6的带隙Eg=2.5eV和Eg=1.7eV,并讨论了Cr的掺入对能态密度、复介电函数,光学特性参数和Mulliken电荷分布的影响,所得结果对BiFeO3材料掺杂改性的研究具有参考价值。
The electronic structures and optical properties of BiFeO3 and Bi2FeCrO6 have been calculated by using First-principles theory. The results show that the band gap both of BiFeO3 and Bi2FeCrO6 is an indirect band gap, their indirect band gap is Eg = 2.5 eV and Eg = 1.7eV respectively. Furthermore, the density of states （ DOS）, the complex dielectric constants, optical constants and the Mulliken charge populations have been analyzed. This is helpful to further understand the doping of BiFeO3 in muhiferroics materials.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2008年第6期1390-1395,1405,共7页
Journal of Synthetic Crystals
基金
973前期研究专项(No.2007CB616910)
国家自然科学基金(No.50572021)
河北省自然科学基金(No.E2008000620
08B010)
