Charge-orbital ordering and ferroelectric polarization in multiferroic TbMn2O5 from first principles

被引:21
作者
Chang, Tay-Rong [1 ]
Jeng, Horng-Tay [1 ,2 ]
Ren, Chung-Yuan [3 ]
Hsue, Chen-Shiung [1 ]
机构
[1] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan
[2] Acad Sinica, Inst Phys, Taipei 11529, Taiwan
[3] Natl Kaohsiung Normal Univ, Dept Phys, Kaohsiung 80201, Taiwan
关键词
D O I
10.1103/PhysRevB.84.024421
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic structure and ferroelectric polarization of multiferroic TbMn2O5 are investigated using the generalized gradient approximation (GGA) and the GGA plus on-site Coulomb interaction (GGA+U) methods. We find an insulating charge-orbital ordered ground state driven by octahedral and pyramidal local structures. Associated with the observed charge ordering, the frustrated magnetic structure creates polarizations in the presence of magnetostriction effect. On-site U leads to strong cancellations between the ionic and electronic part of polarizations, giving rise to a residual value of 83 nC/cm(2) consistent with experimental data. By analyzing the contributions from individual species, we demonstrate that the main part of the polarizations results from the pyramidal Mn ions. Most importantly, we find clear evidence indicating that the d(z2) orbital ordering on the pyramidal Mn3+ sublattice play important roles in the polarization.
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页数:6
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