7 research outputs found
Canted antiferromagnetism in high purity prepared by a novel wet-chemical synthesis method
We report a novel synthesis method for, and structural and magnetic
characterization of the fluoroperovskite . We have developed
a wet-chemical method that allows preparation of large volumes of air-sensitive
fluoroperovskites with high purity. has a N\'eel temperature
() of 90 K and a Weiss constant () of -124 K, corresponding to
dominant antiferromagnetic interactions. Below , a slight difference is
observed between zero-field and field cooled samples, indicating spin-canting
and weak ferromagnetism. AC magnetometry confirms that weak ferromagnetism is
inherent to and not due to impurities. From powder neutron
diffraction data, we describe the magnetic structure precisely as a weakly
canted G-type (magnetic space group ). A ferromagnetic component is
allowed in , however, this component may be absent in zero magnetic
fields and is too small to be confirmed on the basis of powder neutron
diffraction data.Comment: 9 pages, 10 figure
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<i>RMCProfile7</i>: reverse Monte Carlo for multiphase systems
Publication status: PublishedThis work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. RMCProfile7 is freely available for download at https://rmcprofile.ornl.gov/.</jats:p
The average and local structure of TiVCrNbDx (x = 0, 2.2, 8) from total scattering and neutron spectroscopy
TiVCrNbHxは侵入型水素化物として高い体積水素密度を示すが、実効的な繰り返し水素吸蔵放出量は理論値の2/3程度である。本研究ではTiVCrNbDx, x=0, 2.2, 8の水素残留サイトをどのように不安定化させるかを解明することを目的として全散乱測定とリバースモンテカルロ法による構造モデリングで局所構造を調べた。解析の結果、部分的に水素放出した重水素化物は体心正方晶で重水素は四面体と八面体の両方のサイトに低占有率で存在していることが示された。非弾性中性子散乱と密度汎関数理論計算の結果はTiVCrNbH2.4では振動状態密度が非常に多様であることを示しており、水素原子が近くのサイト間を移動する可能性があることが示唆された