Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na, Rb)

Jia Jun Wang; Li Li; Man Fu Wang; Yao Liang; Hua Long Tao; Shi Min Liu; Yan Cui; Ming He; Bo Song; Mei Zhao; Zhi Hua Zhang

doi:10.1016/j.physc.2022.1354013

Electronic structure and structural stability of (Ba_0.75Ae_0.25)Fe₂As₂ (Ae = Li, Na, Rb)

Jia Jun Wang
, Li Li
, Man Fu Wang
, Yao Liang
, Hua Long Tao
, Shi Min Liu
, Yan Cui
, Ming He
, Bo Song
, Mei Zhao
, Zhi Hua Zhang^*

^*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 › Review article › peer-review

1 Scopus citations

Abstract

Electronic structure and structural stability of (Ba_0.75Ae_0.25)Fe₂As₂ (Ae = Li, Na and Rb) have been studied by first principles calculations. After the introduction of Ae atoms, the magnetic moment was reduced. The Ae atoms doping increased the number of carriers in BaFe₂As₂ and caused the movement of the Fermi level, which led to the reconstruction of Fermi surface. The calculated results of formation energy, Gibbs free energy and phonon dispersion showed that Ae atoms were not easily soluble in BaFe₂As₂. BaFe₂As₂ doped system was unstable after Ae atoms were introduced. With the increase of ion radius of introduced Ae atoms, the stability of doped system decreased and doping became more difficult.

Original language	English
Article number	1354013
Journal	Physica C: Superconductivity and its Applications
Volume	593
DOIs	https://doi.org/10.1016/j.physc.2022.1354013
State	Published - 15 Feb 2022

Keywords

(BaAe)FeAs
Electronic structure
First-principle calculations

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10.1016/j.physc.2022.1354013

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title = "Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na, Rb)",

abstract = "Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na and Rb) have been studied by first principles calculations. After the introduction of Ae atoms, the magnetic moment was reduced. The Ae atoms doping increased the number of carriers in BaFe2As2 and caused the movement of the Fermi level, which led to the reconstruction of Fermi surface. The calculated results of formation energy, Gibbs free energy and phonon dispersion showed that Ae atoms were not easily soluble in BaFe2As2. BaFe2As2 doped system was unstable after Ae atoms were introduced. With the increase of ion radius of introduced Ae atoms, the stability of doped system decreased and doping became more difficult.",

keywords = "(BaAe)FeAs, Electronic structure, First-principle calculations",

author = "Wang, \{Jia Jun\} and Li Li and Wang, \{Man Fu\} and Yao Liang and Tao, \{Hua Long\} and Liu, \{Shi Min\} and Yan Cui and Ming He and Bo Song and Mei Zhao and Zhang, \{Zhi Hua\}",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = feb,

day = "15",

doi = "10.1016/j.physc.2022.1354013",

language = "英语",

volume = "593",

journal = "Physica C: Superconductivity and its Applications",

issn = "0921-4534",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na, Rb)

AU - Wang, Jia Jun

AU - Li, Li

AU - Wang, Man Fu

AU - Liang, Yao

AU - Tao, Hua Long

AU - Liu, Shi Min

AU - Cui, Yan

AU - He, Ming

AU - Song, Bo

AU - Zhao, Mei

AU - Zhang, Zhi Hua

PY - 2022/2/15

Y1 - 2022/2/15

N2 - Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na and Rb) have been studied by first principles calculations. After the introduction of Ae atoms, the magnetic moment was reduced. The Ae atoms doping increased the number of carriers in BaFe2As2 and caused the movement of the Fermi level, which led to the reconstruction of Fermi surface. The calculated results of formation energy, Gibbs free energy and phonon dispersion showed that Ae atoms were not easily soluble in BaFe2As2. BaFe2As2 doped system was unstable after Ae atoms were introduced. With the increase of ion radius of introduced Ae atoms, the stability of doped system decreased and doping became more difficult.

AB - Electronic structure and structural stability of (Ba0.75Ae0.25)Fe2As2 (Ae = Li, Na and Rb) have been studied by first principles calculations. After the introduction of Ae atoms, the magnetic moment was reduced. The Ae atoms doping increased the number of carriers in BaFe2As2 and caused the movement of the Fermi level, which led to the reconstruction of Fermi surface. The calculated results of formation energy, Gibbs free energy and phonon dispersion showed that Ae atoms were not easily soluble in BaFe2As2. BaFe2As2 doped system was unstable after Ae atoms were introduced. With the increase of ion radius of introduced Ae atoms, the stability of doped system decreased and doping became more difficult.

KW - (BaAe)FeAs

KW - Electronic structure

KW - First-principle calculations

UR - https://www.scopus.com/pages/publications/85122634282

U2 - 10.1016/j.physc.2022.1354013

DO - 10.1016/j.physc.2022.1354013

M3 - 文献综述

AN - SCOPUS:85122634282

SN - 0921-4534

VL - 593

JO - Physica C: Superconductivity and its Applications

JF - Physica C: Superconductivity and its Applications

M1 - 1354013

ER -

Electronic structure and structural stability of (Ba_0.75Ae_0.25)Fe₂As₂ (Ae = Li, Na, Rb)

Abstract

Keywords

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