Multiferroicity and orbital ordering in Pr0.5Ca0.5MnO3 from first principles

被引：14

作者：

Colizzi, Giuseppe ^{[1
]}

Filippetti, Alessio

Fiorentini, Vincenzo

机构：

[1] Univ Cagliari, CNR IOM UOS Cagliari, I-09042 Cagliari, Italy

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 14期

关键词：

METAL TRANSITION; MANGANITES; CHARGE; PR1-XCAXMNO3; PR0.7CA0.3MNO3;

D O I：

10.1103/PhysRevB.82.140101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Advanced first-principles calculations uncover the emergence of multiferroicity in antiferromagnetic Pr0.5Ca0.5MnO3 upon structural transition to a low-symmetry electrically polarized structure, found to be the ground state according to total energy. The electric polarization is not axial but lies in the basal plane. It is due to the combination of magnetic ordering with two byproducts of the oxygen-rotation-driven structural transformation: a polar ferroelectric mode in the chain-parallel direction and a change in orbital ordering orthogonally to the chains.

引用

页数：4

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