Electronic and magnetic properties of MAX phase Cr2SiC with GGA plus U approximation

被引：7

作者：

Azzaz, Y. ^{[1
]}

Benouis, M. ^{[1
]}

Moulay, N. ^{[1
]}

Zennati, A. ^{[1
]}

Massim, Y. ^{[1
]}

Arbouche, O. ^{[1
]}

Bensaid, D. ^{[1
]}

Ameri, M. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Lab Physicochem Adv Mat, Sidi Bel Abbes 22000, Algeria

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2022年 / 308卷

关键词：

DFT; Phase MAX; GGA plus U; Cr2SiC compound; GENERALIZED GRADIENT APPROXIMATION; 1ST-PRINCIPLES CALCULATIONS; MECHANICAL-PROPERTIES; CRYSTAL-STRUCTURE; MOLECULES; SURFACES; EXCHANGE; CARBIDE; TI3SIC2; CR2GEC;

D O I：

10.1016/j.jssc.2021.122870

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this work, we investigate the magnetic stability of Cr2SiC and electronic properties using the linear enhanced plane wave method (FP-LAPW) at full potential in generalized gradient approximation (GGA) and (GGA + U). An anti-ferromagnetic spin order of Cr atoms is shown to be the ground state of this compound. Based on its electron band structures and state density (DOS), Cr2SiC has a metallic character and from the analysis of the projected site and of the moment densities, it follows that the bond is obtained by hybridization of Cr-3d with C -2p and Cr-3d with Si-3p states. Also note that the Cr-C bond is more covalent than Cr-Si. In the ferromagnetic phase (FM), the calculation of the polarized spin indicates that the total magnetic moment of Cr2SiC increases from 1.99 to 2.34 mu(B). Finally, we expect that the theoretical study of this material will give an idea for experimenters in the future.

引用

页数：9

共 64 条

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