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

Ling Zhang; Yang Wen; Zhiqiang Li; Jiajun Wang; Yan Cui; Shi Min Liu; Zhi Hua Zhang; Ming He; Bo Song; Mei Zhao

doi:10.1080/14786435.2024.2380527

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

Ling Zhang
, Yang Wen
, Zhiqiang Li
, Jiajun Wang
, Yan Cui^*
, Shi Min Liu
, Zhi Hua Zhang^*
, Ming He
, Bo Song
, Mei Zhao

^*Corresponding author for this work

School of Astronautics

Dalian Jiaotong University
Dalian Minzu University
Qingdao University of Science and Technology

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

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 (∼2.5 μ_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(μ_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.

Original language	English
Pages (from-to)	1157-1172
Number of pages	16
Journal	Philosophical Magazine
Volume	104
Issue number	23
DOIs	https://doi.org/10.1080/14786435.2024.2380527
State	Published - 2024

Keywords

FeTe
Fermi surface
First-principles calculations
electronic structure

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10.1080/14786435.2024.2380527

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

abstract = "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 (∼2.5 μB). When hydrostatic and uniaxial pressure (Phy or PC) increased, the density of states at the Fermi-level N(EF) 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 MFe(μB). However, compared with 122 type iron-based materials, no significant changes in the band structure, density of states and MFe 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.",

keywords = "FeTe, Fermi surface, First-principles calculations, electronic structure",

author = "Ling Zhang and Yang Wen and Zhiqiang Li and Jiajun Wang and Yan Cui and Liu, \{Shi Min\} and Zhang, \{Zhi Hua\} and Ming He and Bo Song and Mei Zhao",

note = "Publisher Copyright: {\textcopyright} 2024 Informa UK Limited, trading as Taylor \& Francis Group.",

year = "2024",

doi = "10.1080/14786435.2024.2380527",

language = "英语",

volume = "104",

pages = "1157--1172",

journal = "Philosophical Magazine",

issn = "1478-6435",

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TY - JOUR

T1 - First-principles calculations to investigate pressure effects on the crystal structure, electronic and magnetic moment evolution of Fe2Te2

AU - Zhang, Ling

AU - Wen, Yang

AU - Li, Zhiqiang

AU - Wang, Jiajun

AU - Cui, Yan

AU - Liu, Shi Min

AU - Zhang, Zhi Hua

AU - He, Ming

AU - Song, Bo

AU - Zhao, Mei

PY - 2024

Y1 - 2024

N2 - 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 (∼2.5 μB). When hydrostatic and uniaxial pressure (Phy or PC) increased, the density of states at the Fermi-level N(EF) 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 MFe(μB). However, compared with 122 type iron-based materials, no significant changes in the band structure, density of states and MFe 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.

AB - 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 (∼2.5 μB). When hydrostatic and uniaxial pressure (Phy or PC) increased, the density of states at the Fermi-level N(EF) 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 MFe(μB). However, compared with 122 type iron-based materials, no significant changes in the band structure, density of states and MFe 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.

KW - FeTe

KW - Fermi surface

KW - First-principles calculations

KW - electronic structure

UR - https://www.scopus.com/pages/publications/85199982629

U2 - 10.1080/14786435.2024.2380527

DO - 10.1080/14786435.2024.2380527

M3 - 文章

AN - SCOPUS:85199982629

SN - 1478-6435

VL - 104

SP - 1157

EP - 1172

JO - Philosophical Magazine

JF - Philosophical Magazine

IS - 23

ER -

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

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Keywords

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