The influence of thermal vibrations on the average structure of cubic NaMgF3 perovskite:: a combined molecular dynamics and neutron diffraction study

被引：19

作者：

Street, JN

Wood, IG

Knight, KS

Price, GD

机构：

[1] Univ London Birkbeck Coll, Res Sch Geol & Geophys Sci, London WC1E 6BT, England

[2] UCL, London WC1E 6BT, England

[3] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1997年 / 9卷 / 50期

关键词：

D O I：

10.1088/0953-8984/9/50/001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structure of NaMgF(3) has bean investigated by high-temperature neutron diffraction and molecular dynamics simulation. It was found that the apparent Mg-F bond contraction reported in previous work arises from large anisotropy in the distribution of F(-) ions. The cell parameter in the cubic phase is approximately 2% less than twice the average Mg-F bond distance, The consequences for computer simulation of perovskites of this dynamically induced reduction in cell volume are briefly discussed.

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页码：L647 / L655

页数：9

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