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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >DySb under high pressures: A full-potential study
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DySb under high pressures: A full-potential study

机译：高压下的DySb：一项全能研究

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摘要

The magnetic, structural, electronic and mechanical properties of DySb in the stable Fm3m and high-pressure Fm3-(bar)m phase have been analyzed using full potential (linear) augmented plane wave method. The local spin-density approximation along with Hubbard-U corrections and spin-orbit coupling has been used for present calculations. The magnetic phase stability shows that DySb is ferromagnetically stable at ambient and high pressures. Under compression, it undergoes first-order structural transition from Bl to B2 phase at 22.2 GPa which shows good agreement with the experimental value of ～22 GPa. The elastic properties of DySb have also been computed at normal and high pressures. The structural properties viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, volume collapse and elastic moduli are in good agreement with the experimental data. The calculation shows DySb to be semi-metallic.
机译：使用全势（线性）增强平面波方法分析了DySb在稳定Fm3m和高压Fm3-（bar）m相中的磁，结构，电子和机械性能。局部自旋密度近似以及Hubbard-U校正和自旋轨道耦合已用于当前计算。磁相稳定性表明DySb在环境和高压下是铁磁稳定的。在压缩下，它在22.2 GPa处经历了从B1相到B2相的一级结构转变，与〜22 GPa的实验值吻合良好。 DySb的弹性特性也已在常压和高压下进行了计算。结构特性即平衡晶格常数，体积模量及其压力导数，转变压力，体积塌陷和弹性模量与实验数据吻合良好。计算表明DySb是半金属的。

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