Novel Theoretical Prediction of Structural Properties, Ferromagnetic Ordering, and Electronic Structure of Fe2PbC MAX Phase

被引：6

作者：

Mebrek, Moued ^{[1
]}

Mokaddem, Allel ^{[2
]}

Doumi, Bendouma ^{[3
]}

Yakoubi, Abdelkader ^{[1
]}

Mir, Ali ^{[4
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Mat & Dev Durable, Fac Sci Exactes, Lab Etud Mat & Instrumentat Opt, Sidi Bel Abbes 22000, Algeria

[2] Ctr Univ Nour Bachir El Bayadh, El Bayadh 32000, Algeria

[3] Dr Tahar Moulay Univ Saida, Dept Phys, Fac Sci, Saida 20000, Algeria

[4] RUC, Dept Sci & Technol, Fac Phys, Relizane 48000, Algeria

来源：

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM | 2018年 / 31卷 / 08期

关键词：

DFT calculations; Fe2PbC MAX phase; Ferromagnetic properties; Electronic structures; M(N+1)AX(N) PHASES; ELASTIC PROPERTIES; AB-INITIO;

D O I：

10.1007/s10948-017-4506-6

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

In this study, we have investigated the magnetic stability; ferromagnetic ordering; and structural, elastic, and electronic properties of Fe2PbC compound. The calculations are performed by the use of full-potential linearized augmented plane wave method implemented in WIEN2k code. We have found that the ferromagnetic state of Fe2PbC is more stable than non-magnetic state configuration at their equilibrium lattice parameters. The structural and elastic properties suggest that Fe2PbC is an anisotropic material, which is stable in the hexagonal MAX phase. The electronic structures show that Fe2PbC has metallic-covalent-ionic character. The ferromagnetic performance of Fe2PbC is confirmed by the total magnetic moment of 4.15 mu (B), where its main contribution is originated from Fe atoms.

引用

页码：2485 / 2490

页数：6

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