Density functional study of multiferroic Bi2NiMnO6

被引：39

作者：

Ciucivara, Adrian ^{[1
]}

Sahu, Bhagawan

Kleinman, Leonard

机构：

[1] Univ Texas, Dept Phys, Austin, TX 78712 USA

[2] Univ Texas, Microelect Res Ctr, Austin, TX 78758 USA

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.76.064412

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using both the generalized gradient approximation (GGA) and GGA+U density functionals and including the spin-orbit interaction while allowing for noncollinear spin orientations, we have calculated many of the properties of the multiferroic Bi2NiMnO6. The GGA and GGA+U results are in unexpectedly close agreement; in particular, their lattice constants are in excellent agreement with the measured values. The calculated GGA and GGA+U magnetizations per formula unit are 4.92 and 4.99 mu(B) and the calculated ferroelectric polarizations are 16.84 and 16.63 mu C cm(-2). A discussion is given of the C2 space group of Bi2NiMnO6 and of the centrosymmetric C2/m space group from which it can be generated with small atomic displacements.

引用

收藏

页数：6

相关论文

共 31 条

[21]

MONTANARI E, ARXIVCONDMAT07043548

[22] First-principles study of spontaneous polarization in multiferroic BiFeO3 -: art. no. 014113 [J].

Neaton, JB ;

Ederer, C ;

Waghmare, UV ;

Spaldin, NA ;

Rabe, KM .

PHYSICAL REVIEW B, 2005, 71 (01)

[23]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[24] Multiferroic thin film of Bi2NiMnO6 with ordered double-perovskite structure [J].

Sakai, Maiko ;

Masuno, Atsunobu ;

Kan, Daisuke ;

Hashisaka, Masayuki ;

Takata, Kazuhide ;

Azuma, Masaki ;

Takano, Mikio ;

Shimakawa, Yuichi .

APPLIED PHYSICS LETTERS, 2007, 90 (07)

[25] Visualizing the role of Bi 6s "Lone pairs" in the off-center distortion in ferromagnetic BiMnO3 [J].

Seshadri, R ;

Hill, NA .

CHEMISTRY OF MATERIALS, 2001, 13 (09) :2892-2899

[26] First-principles study on the electronic structure of bismuth transition-metal oxides [J].

Shishidou, T ;

Mikamo, N ;

Uratani, Y ;

Ishii, F ;

Oguchi, T .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (48) :S5677-S5683

[27] MAGNETIC PROPERTIES AND CRYSTAL DISTORTIONS OF BIMNO3 AND BICRO3 [J].

SUGAWARA, F ;

IIIDA, S ;

SYONO, Y ;

AKIMOTO, SI .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1968, 25 (06) :1553-+

[28] First-principles exploration of ferromagnetic and ferroelectric double-perovskite transition-metal oxides [J].

Uratani, Y. ;

Shishidou, T. ;

Ishii, F. ;

Oguchi, T. .

PHYSICA B-CONDENSED MATTER, 2006, 383 (01) :9-12

[29] The origin of ferroelectricity in magnetoelectric YMnO3 [J].

Van Aken, BB ;

Palstra, TTM ;

Filippetti, A ;

Spaldin, NA .

NATURE MATERIALS, 2004, 3 (03) :164-170

[30] Epitaxial BiFeO3 multiferroic thin film heterostructures [J].

Wang, J ;

Neaton, JB ;

Zheng, H ;

Nagarajan, V ;

Ogale, SB ;

Liu, B ;

Viehland, D ;

Vaithyanathan, V ;

Schlom, DG ;

Waghmare, UV ;

Spaldin, NA ;

Rabe, KM ;

Wuttig, M ;

Ramesh, R .

SCIENCE, 2003, 299 (5613) :1719-1722

← 1 2 3 4 →