Ab initio study of the structural, electronic, elastic and magnetic properties of Cu _2GdIn, Ag _2GdIn and Au _2GdIn

Berri S.; Maouche D.; Zerarga F.; Medkour Y.

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Ab initio study of the structural, electronic, elastic and magnetic properties of Cu _2GdIn, Ag _2GdIn and Au _2GdIn

机译：从头开始研究Cu _2GdIn，Ag _2GdIn和Au _2GdIn的结构，电子，弹性和磁性

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We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu _2GdIn, Ag _2GdIn and Au _2GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGAU, the local spin density approximation (LSDA) and LSDAU. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X _2GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.

机译：我们在Wu和Cohen的广义梯度近似中，使用全势线性化增强平面波（FP-LAPW）方案对Cu _2GdIn，Ag _2GdIn和Au _2GdIn的结构，电子，弹性和磁性能进行了第一性原理计算。 GGA-WC），GGAU，局部自旋密度近似（LSDA）和LSDAU。确定了晶格参数，体积模量及其压力导数和弹性常数。此外，我们介绍了能带结构和状态密度。 Heusler化合物（X _2GdIn）的铁磁结构的电子结构具有金属特性。磁矩主要由稀土Gd 4f离子贡献。

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来源
《Physica, B. Condensed Matter》 |2012年第17期|共7页
作者
Berri S.; Maouche D.; Zerarga F.; Medkour Y.;
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正文语种 eng
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Elastic constants; Electronic structure; First-principle calculations; Magnetic properties;

机译：弹性常数;电子结构;第一性原理计算;磁性能;

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1. Ab initio study of the structural, electronic, elastic and magnetic properties of Cu _2GdIn, Ag _2GdIn and Au _2GdIn [J] . Berri S., Maouche D., Zerarga F., Physica, B. Condensed Matter . 2012,第17期

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Ab initio study of the structural, electronic, elastic and magnetic properties of Cu _2GdIn, Ag _2GdIn and Au _2GdIn

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