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Phonon and magnetic structure in δ-plutonium from density-functional theory

机译:基于密度泛函理论的δ-中的声子和磁结构

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摘要

We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure and (ii) the disordered-local-moment method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, but the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.
机译:我们介绍了from金属的声子性质,from金属是通过密度泛函理论(DFT)电子结构和最近开发的压缩感测晶格动力学(CSLD)组合获得的。 CSLD模型是在数百种准随机原子构型的DFT总能量上进行训练的,以实现声子特性的最佳精度。计算得出的声子色散与实验相比,比从动力学平均场理论获得的早期结果更好。电子结构的密度函数模型由具有所有相对论效应和明确的轨道-轨道相关性的无序磁矩组成。磁失调可以通过两种方式进行近似:(i)一种特殊的准随机结构和(ii)相干势近似内的无序局部矩方法。 p中的磁性已经引起了激烈的争论,但是the的当前磁性方法是通过预测的磁性形状因数和最近的中子散射实验之间的紧密一致性来验证的。

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