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

共 30 条

[11] Magnetically Induced Electronic Ferroelectricity in Half-Doped Manganites [J].

Giovannetti, Gianluca ;

Kumar, Sanjeev ;

van den Brink, Jeroen ;

Picozzi, Silvia .

PHYSICAL REVIEW LETTERS, 2009, 103 (03)

[12] Charge disordering induced by electron irradiation in colossal magnetoresistant manganites [J].

Hervieu, M ;

Barnabé, A ;

Martin, C ;

Maignan, A ;

Raveau, B .

PHYSICAL REVIEW B, 1999, 60 (02) :R726-R729

[13] NEUTRON-DIFFRACTION STUDY OF PR1-XCAXMNO3 PEROVSKITES [J].

JIRAK, Z ;

KRUPICKA, S ;

SIMSA, Z ;

DLOUHA, M ;

VRATISLAV, S .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1985, 53 (1-2) :153-166

[14] Polaron melting and ordering as key mechanisms for colossal resistance effects in manganites [J].

Jooss, Ch. ;

Wu, L. ;

Beetz, T. ;

Klie, R. F. ;

Beleggia, M. ;

Schofield, M. A. ;

Schramm, S. ;

Hoffmann, J. ;

Zhu, Y. .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2007, 104 (34) :13597-13602

[15] THEORY OF POLARIZATION OF CRYSTALLINE SOLIDS [J].

KINGSMITH, RD ;

VANDERBILT, D .

PHYSICAL REVIEW B, 1993, 47 (03) :1651-1654

[16] An X-ray-induced insulator-metal transition in a magnetoresistive manganite [J].

Kiryukhin, V ;

Casa, D ;

Hill, JP ;

Keimer, B ;

Vigliante, A ;

Tomioka, Y ;

Tokura, Y .

NATURE, 1997, 386 (6627) :813-815

[17] Photoinduced insulator-to-metal transition in a perovskite manganite [J].

Miyano, K ;

Tanaka, T ;

Tomioka, Y ;

Tokura, Y .

PHYSICAL REVIEW LETTERS, 1997, 78 (22) :4257-4260

[18] Pressure effects on charge-ordering transitions in Perovskite manganites [J].

Moritomo, Y ;

Kuwahara, H ;

Tomioka, Y ;

Tokura, Y .

PHYSICAL REVIEW B, 1997, 55 (12) :7549-7556

[19] Competing crystal structures in La0.5Ca0.5MnO3:: Conventional charge order versus Zener polarons -: art. no. 085125 [J].

Patterson, CH .

PHYSICAL REVIEW B, 2005, 72 (08)

[20] First principles studies of multiferroic materials [J].

Picozzi, Silvia ;

Ederer, Claude .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (30)

← 1 2 3 →