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

[1] First-principles determination of multicomponent hydride phase diagrams: application to the Li-Mg-N-H system
Akbarzadeh, Alireza R.
Ozolins, Vidvuds
Wolverton, Christopher
[J]. ADVANCED MATERIALS, 2007, 19 (20) : 3233 - +
[2] Half-Metallic Ferrimagnetic Characteristics of Co2YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study
Amrich, O.
Monir, Mohammed El Amine
Baltach, H.
Bin Omran, S.
Sun, Xiao-Wei
Wang, Xiaotian
Al-Douri, Y.
Bouhemadou, A.
Khenata, R.
[J]. JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2018, 31 (01) : 241 - 250
[3] Computational discovery of stable M2AX phases
Ashton, Michael
Hennig, Richard G.
Broderick, Scott R.
Rajan, Krishna
Sinnott, Susan B.
[J]. PHYSICAL REVIEW B, 2016, 94 (05)
[4] First-principles calculations to investigate magnetic and thermodynamic properties of new multifunctional full-Heusler alloy Co2TaGa
Ayad, M.
Belkharroubi, F.
Boufadi, F. Z.
Khorsi, M.
Zoubir, M. K.
Ameri, M.
Ameri, I
Al-Douri, Y.
Bidai, K.
Bensaid, D.
[J]. INDIAN JOURNAL OF PHYSICS, 2020, 94 (06) : 767 - 777
[5] The MN+1AXN phases:: A new class of solids;: Thermodynamically stable nanolaminates
Barsoum, MW
[J]. PROGRESS IN SOLID STATE CHEMISTRY, 2000, 28 (1-4) : 201 - 281
[6] High-resolution transmission electron microscopy of Ti4AlN3, or Ti3Al2N2 revisited
Barsoum, MW
Farber, L
Levin, I
Procopio, A
El-Raghy, T
Berner, A
[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1999, 82 (09) : 2545 - 2547
[7] The MAX phases:: Unique new carbide and nitride materials -: Ternary ceramics turn out to be surprisingly soft and machinable, yet also heat-tolerant, strong and lightweight
Barsoum, MW
El-Raghy, T
[J]. AMERICAN SCIENTIST, 2001, 89 (04) : 334 - 343
[8] Electronic and Magnetic Investigations of Rare-Earth Tm-doped AlGaN Ternary Alloy
Belhachi, S.
Lazreg, A.
Dridi, Z.
Al-Douri, Y.
[J]. JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2018, 31 (06) : 1767 - 1771
[9] Implementation of the projector augmented-wave LDA+U method:: Application to the electronic structure of NiO
Bengone, O
Alouani, M
Blöchl, P
Hugel, J
[J]. PHYSICAL REVIEW B, 2000, 62 (24) : 16392 - 16401
[10] Electronic and Magnetic Properties of Cr2GeC with GGA plus U Approximation
Benouis, M.
Azzaz, Y.
Ameri, M.
Arbouche, O.
Bennadji, A.
Bensaid, D.
Al-Douri, Y.
[J]. JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2016, 29 (05) : 1267 - 1272

← 1 2 3 4 5 6 7 →