First-principles study of structural, elastic, electronic, and thermal properties of the ternary intermetallic GdTiGe and GdTiSi

被引：0

作者：

Akel, O. ^{[1
]}

Abbar, B. ^{[1
]}

Meghoufel, Z. F. ^{[2
]}

Abbassa, H. ^{[3
,4
]}

Benatia, M. Benkadour ^{[2
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Modeling & Simulat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

[2] Univ Abdelhamid Ibn Badis, Exact Sci & Comp Sci Fac, Struct Elaborat & Applicat Mol Mat SEA2M, Mostaganem 27000, Algeria

[3] Univ Abdelhamid Ibn Badis, Lab Exact Sci, Mostaganem 27000, Algeria

[4] Univ Abdelhamid Ibn Badis, Comp Sci Fac, Mostaganem 27000, Algeria

来源：

HYPERFINE INTERACTIONS | 2019年 / 240卷 / 1期

关键词：

Intermetallic compound; Density functional theory; FP-LAPW; Phase stability; Physicochemical properties; OPTICAL-PROPERTIES;

D O I：

10.1007/s10751-018-1544-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The full-potential linearized augmented plane wave (FP-LAPW) method using the generalized-gradient approximation (GGA) and the local density approximation (LDA) within the framework of density functional theory (DFT) is applied to the study of structural, elastic, electronic and thermal properties of CeScSi-type GdTiGe and CeFeSi-type GdTiSi intermetallic compounds. Elastic constants are calculated to investigate stability criteria and the mechanical nature of the studied materials. Both compounds are found to be mechanically anisotropic, and ductile, and meet the elastic stability criteria. To complete the fundamental characteristics of both compounds, we have analyzed the thermodynamic properties using the quasi-harmonic Debye model. The obtained results are in a favorable agreement with available experimental and theoretical data.

引用

页数：13

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