First-principles calculations to investigate pressure effects on the crystal structure, electronic and magnetic moment evolution of Fe2Te2

被引：0

作者：

Zhang, Ling ^{[1
]}

Wen, Yang ^{[1
]}

Li, Zhiqiang ^{[1
]}

Wang, Jiajun ^{[1
]}

Cui, Yan ^{[1
]}

Liu, ShiMin ^{[1
]}

Zhang, ZhiHua ^{[1
]}

He, Ming ^{[2
]}

Song, Bo ^{[3
]}

Zhao, Mei ^{[4
]}

机构：

[1] Dalian Jiaotong Univ, Sch Mat Sci & Engn, Dalian 116028, Peoples R China

[2] Dalian Minzu Univ, Sch Phys & Mat Engn, Dalian, Peoples R China

[3] Harbin Inst Technol, Natl Key Lab Sci & Technol Adv Composites Special, Harbin, Peoples R China

[4] Qingdao Univ Sci & Technol, Coll Mat Sci & Engn, Qingdao, Peoples R China

来源：

PHILOSOPHICAL MAGAZINE | 2024年 / 104卷 / 23期

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; Fe2Te2; electronic structure; Fermi surface; INDUCED SUPERCONDUCTIVITY;

D O I：

10.1080/14786435.2024.2380527

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure and magnetic properties of Fe2Te2 are studied by first-principles calculations. The ground state for Fe2Te2 is bi-collinear antiferromagnetic order with Fe magnetic moment (similar to 2.5 mu(B)). When hydrostatic and uniaxial pressure (P(hy )or P-C) increased, the density of states at the Fermi-level N(E-F) and the hybrid bandwidth (HBW) of Fe-3d and Te-5p near the Fermi-level both increased slightly accompanied by the decreasing of Fe magnetic moment M-Fe(mu(B)). However, compared with 122 type iron-based materials, no significant changes in the band structure, density of states and M-Fe were observed when the physical pressure increased. Fe2Te2 is not sensitive to the changes of pressure and it is difficult to induce its superconductivity only by applying its physical pressure.

引用

页码：1157 / 1172

页数：16

共 39 条

[1] Theoretical investigations of electronic, thermodynamic and thermoelectric properties of filled skutterudites ThFe4P12 and CeFe4P12 using DFT calculations [J].

Abdelakader, Alleg ;

Ahmed, Benamara ;

Noureddine, Moulay ;

Mokhtar, Berrahal ;

Abdelhalim, Zoukel ;

Omar, Mansour ;

Djillali, Bensaid ;

Yahia, Azzaz ;

Al-Douri, Y. .

SOLID STATE COMMUNICATIONS, 2024, 380

[2] Synthesis, Characterization, and DFT Calculations of a New Sulfamethoxazole Schiff Base and Its Metal Complexes [J].

Al-Hawarin, Jibril I. ;

Abu-Yamin, Abdel-Aziz ;

Abu-Saleh, Abd Al-Aziz A. ;

Saraireh, Ibrahim A. M. ;

Almatarneh, Mansour H. ;

Hasan, Mahmood ;

Atrooz, Omar M. ;

Al-Douri, Y. .

MATERIALS, 2023, 16 (14)

[3] Superconductivity up to 29 K in SrFe2As2 and BaFe2As2 at high pressures [J].

Alireza, Patricia L. ;

Ko, Y. T. Chris ;

Gillett, Jack ;

Petrone, Chiara M. ;

Cole, Jacqueline M. ;

Lonzarich, Gilbert G. ;

Sebastian, Suchitra E. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (01)

[4] Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of CaLiX3 (X = Cl, Br, and I) halide perovskites [J].

Allaf, Hatem ;

Radjai, Missoum ;

Allali, Djamel ;

Bouhemadou, Abdelmadjid ;

Essaoud, Saber Saad ;

Bin-Omran, Saad ;

Khenata, Rabah ;

Al-Douri, Yarub .

COMPUTATIONAL CONDENSED MATTER, 2023, 37

[5]

Allali D., 2024, COMPUT CONDENS MATTE, V38, pe00876

[6] Density functional theory screening of some fundamental physical properties of Cs2InSbCl6 and Cs2InBiCl6 double perovskites [J].

Alnujaim, S. ;

Bouhemadou, A. ;

Chegaar, M. ;

Guechi, A. ;

Bin-Omran, S. ;

Khenata, R. ;

Al-Douri, Y. ;

Yang, W. ;

Lu, H. .

EUROPEAN PHYSICAL JOURNAL B, 2022, 95 (07)

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

Asma, Bourahla ;

Belkharroubi, Fadila ;

Ibrahim, Ameri ;

Lamia, Blaha ;

Mohammed, Ameri ;

Belkilali, Walid ;

Azzi, Saliha ;

Al-Douri, Y. .

EMERGENT MATERIALS, 2021, 4 (06) :1769-1783

[8] Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy [J].

Belkilali, Walid ;

Belkharroubi, Fadila ;

Ameri, Mohammed ;

Ramdani, Nadia ;

Boudahri, Fethi ;

Khelfaoui, Friha ;

Amara, Kadda ;

Azzi, Saliha ;

Drici, Lamia ;

Ameri, Ibrahim ;

Al-Douri, Y. .

EMERGENT MATERIALS, 2021, 4 (05) :1465-1477

[9] Elastic, electronic, thermal and magnetic investigations of PrX2 (X = Fe,Ru) superconductors materials [J].

Benamara, A. ;

Moulay, N. ;

Azzaz, Y. ;

Ameri, M. ;

Rabah, M. ;

Al-Douri, Y. ;

Bouhemadou, A. ;

Moumen, Ch. .

MATERIALS TODAY COMMUNICATIONS, 2023, 35

[10] Revised phase diagram for the FeTe1-xSex system with fewer excess Fe atoms [J].

Dong, Chiheng ;

Wang, Hangdong ;

Li, Zujuan ;

Chen, Jian ;

Yuan, H. Q. ;

Fang, Minghu .

PHYSICAL REVIEW B, 2011, 84 (22)

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