Reverse Monte Carlo neutron scattering study of the 'ordered-ice' oxide pyrochlore Pb2Ru2O6.5

被引：11

作者：

Shoemaker, Daniel P. ^{[1
]}

Llobet, Anna ^{[2
]}

Tachibana, Makoto ^{[3
]}

Seshadri, Ram ^{[4
,5
]}

机构：

[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

[2] Los Alamos Natl Lab, Manuel Lujan Jr Neutron Scattering Ctr, Los Alamos, NM 87545 USA

[3] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan

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

[5] Univ Calif Santa Barbara, Mat Res Lab, Santa Barbara, CA 93106 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 31期

基金：

美国国家科学基金会;

关键词：

ELECTRON LOCALIZATION; CRYSTAL-STRUCTURE; SPIN ICE; DIFFRACTION; ENTROPY; HEAT; DISORDER; SOLIDS; PHASE; PAIRS;

D O I：

10.1088/0953-8984/23/31/315404

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We employ high-resolution total neutron scattering in conjunction with reverse Monte Carlo simulations to examine, in a detailed and unbiased manner, the crystal structure of the vacancy-ordered oxide pyrochlore Pb2Ru2O6O'(0.5) in light of its structural analogy with proton ordering in the structures of ice. We find that the vacancy and the O' ion are completely ordered, and that the average structure in the F (4) over bar 3m space group describes the vacancy ordering precisely. We complement these results with an examination of the Pb2+ lone pair network using density functional electronic structure calculations, and a comparison of the low-temperature lattice-only heat capacity of Pb2Ru2O6O'(0.5) with that of other related pyrochlores.

引用

页数：6

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