Structural, mechanical, magnetic, electronic, and thermal investigations of Ag2YB (Y = Nd, Sm, Gd) full-Heusler alloys

被引：72

作者：

Asma, Bourahla ^{[1
]}

Belkharroubi, Fadila ^{[1
,2
]}

Ibrahim, Ameri ^{[1
]}

Lamia, Blaha ^{[3
]}

Mohammed, Ameri ^{[1
]}

Belkilali, Walid ^{[1
]}

Azzi, Saliha ^{[4
]}

Al-Douri, Y. ^{[5
,6
,7
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Lab Phys Chem Adv Mat, BP 89, Sidi Bel Abbes 22000, Algeria

[2] Univ Sci & Technol USTO MB, Fac Phys, Genius Phys Dept, Oran 31000, Algeria

[3] Univ Djillali Liabes Sidi Bel Abbes, Lab Phys Computat Mat LPCM, Sidi Bel Abbes 22000, Algeria

[4] Univ Sci & Technol DOran, Lab Phys Mat & Fluides LPMF, USTO, Oran, Algeria

[5] Univ Malaya, Nanotechnol & Catalysis Res Ctr NANOCAT, Kuala Lumpur 50603, Malaysia

[6] Bahcesehir Univ, Fac Engn & Nat Sci, Dept Mechatron Engn, TR-34349 Istanbul, Turkey

[7] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci, Phys Dept, Sidi Bel Abbes 22000, Algeria

来源：

EMERGENT MATERIALS | 2021年 / 4卷 / 06期

关键词：

Full Heusler; Rare earth; Near half-metallic; Electronic properties; AB-INITIO CALCULATIONS; THERMODYNAMIC PROPERTIES; ELASTIC-CONSTANTS; PHASE-STABILITY; 1ST PRINCIPLES; 1ST-PRINCIPLES; AL; SERIES; GA;

D O I：

10.1007/s42247-021-00257-8

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A series of full-Heusler based on rare earth Ag2YB (Y = Nd, Sm, Gd) are studied by linearized augmented plane waves with total potential (FP-LAPW) method. We have investigated the structural and elastic properties with generalized gradient approximation (GGA) using Perdew-Burke-Ernzehrof parameterization for electron exchange and correlation. We have found that our three compounds are stable in AlCu2Mn-type structure (FM) states that are ductile and anisotropic at equilibrium state. The lattice parameters, elastic constants, and their associated parameters are compared with other available experimental and theoretical results. The electronic and magnetic properties are studied with GGA and GGA + U approximations. Based on the quasi-harmonic Debye model, we have studied the variation of heat capacity and coefficient of thermal expansion as a function of temperature.

引用

页码：1769 / 1783

页数：15

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