Non-d0 Mn-driven ferroelectricity in antiferromagnetic BaMnO3

被引：177

作者：

Rondinelli, James M. ^{[1
]}

Eidelson, Aaron S. ^{[1
]}

Spaldin, Nicola A. ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 20期

关键词：

ab initio calculations; antiferromagnetic materials; barium compounds; bonds (chemical); density functional theory; ferroelectricity; ground states; ELECTRONIC-STRUCTURE; FORCE-CONSTANTS; PEROVSKITE; POLARIZATION; ORIGIN; YMNO3;

D O I：

10.1103/PhysRevB.79.205119

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using first-principles density-functional theory we predict a ferroelectric ground state-driven by the off-centering of the magnetic Mn4+ ion-in perovskite-structure BaMnO3. Our finding is surprising since the competition between energy-lowering covalent bond formation and energy-raising Coulombic repulsions usually only favors off-centering on the perovskite B site for nonmagnetic d(0) ions. We explain this tendency for ferroelectric off-centering by analyzing the changes in electronic structure between the centrosymmetric and polar states and by calculating the Born effective charges; we find anomalously large values for Mn and O consistent with our calculated polarization of 12.8 mu C/cm(2). Finally, we suggest possible routes by which the perovskite phase may be stabilized over the usual hexagonal phase to enable a practical realization of a single-phase multiferroic.

引用

页数：6

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