Spin density in YTiO3: I. Joint refinement of polarized neutron diffraction and magnetic x-ray diffraction data leading to insights into orbital ordering

被引：24

作者：

Kibalin, I. A. ^{[1
,2
,4
,5
]}

Yan, Z. ^{[3
]}

Voufack, A. B. ^{[4
,5
]}

Gueddida, S. ^{[3
]}

Gillon, B. ^{[1
]}

Gukasov, A. ^{[1
]}

Porcher, F. ^{[1
]}

Bataille, A. M. ^{[1
]}

Morini, F. ^{[4
,5
]}

Claiser, N. ^{[4
,5
]}

Souhassou, M. ^{[4
,5
]}

Lecomte, C. ^{[4
,5
]}

Gillet, J. -M. ^{[3
]}

Ito, M. ^{[6
]}

Suzuki, K. ^{[6
]}

Sakurai, H. ^{[6
]}

Sakurai, Y. ^{[7
]}

Hoffmann, C. M. ^{[8
]}

Wang, X. P. ^{[8
]}

机构：

[1] CEA, Ctr Natl Rech Sci, Lab Leon Brillouin, CE Saclay, F-91191 Gif Sur Yvette, France

[2] PNP NRC Kurchatov Inst Orlova Rosha, Gatchina, Leningrad Regio, Russia

[3] Cent Supelec, Lab SPMS, UMR 8580, F-92295 Chatenay Malabry, France

[4] Univ Lorraine, Inst Jean Barriol, CRM2, BP239, F-54506 Vandoeuvre Les Nancy, France

[5] Ctr Natl Rech Sci, BP239, F-54506 Vandoeuvre Les Nancy, France

[6] Gunma Univ, Grad Sch Sci & Technol, 1-5-1 Tenjin Cho, Kiryu, Gunma 3768515, Japan

[7] Japan Synchrotron Radiat Res Inst, SPring-8,1-1-1 Kouto, Sayo, Hyogo 6795198, Japan

[8] Oak Ridge Natl Lab, Chem & Engn Mat Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW B | 2017年 / 96卷 / 05期

关键词：

ELECTRON-DENSITY; DISTRIBUTIONS; CRYSTALS; OXIDES;

D O I：

10.1103/PhysRevB.96.054426

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Orbital ordering below 30 K was previously observed in the ferromagnetic YTiO3 compound both by polarized neutron diffraction (PND) and x-raymagnetic diffraction (XMD). In this paper we report a procedure for the joint refinement of a unique spin-density model based on both PND and XMDdata. The distribution of the unpaired 3d electron of titanium is clearly seen on the magnetization density reconstructed by the maximum entropy method from the PND data collection at 5 K. The Ti3+ 3d orbital populations obtained by joint model refinement are discussed in terms of the orbital ordering scheme. Small but significant magnetic moments on apical oxygen O-1 and yttrium atoms are found. The agreement between experimental and theoretical spin densities obtained using density functional theory is discussed.

引用

页数：7

共 37 条

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