Ground state of stoichiometric B2 FeAl

Q. Q. Ren; H. R. Gong

doi:10.1016/j.ssc.2013.07.007

Ground state of stoichiometric B2 FeAl

Q. Q. Ren, H. R. Gong

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

8 Scopus citations

Abstract

The ground state of stoichiometric B2 FeAl has been controversial for decades in the literature, and the present first principles calculation is dedicated to have a systematic study of B2 FeAl with nonmagnetic (NM), ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states. It is found that the energetic, mechanical, and electronic properties of FeAl are not sufficient to determine the ground state, and that it is lattice dynamics which fundamentally decides the ground state of NM for FeAl. In addition, it is also revealed that the electron-phonon interaction induces the negative phonon branches of AFM and PM states, and brings about much deeper phonon dips of FM than those of NM and experiments.

Original language	English
Pages (from-to)	57-61
Number of pages	5
Journal	Solid State Communications
Volume	169
DOIs	https://doi.org/10.1016/j.ssc.2013.07.007
State	Published - 2013
Externally published	Yes

Funding

This research work is supported by the Research Fund for the Doctoral Program of Higher Education of China (Grant no. 20110162110045 ) as well as Key Project of Science and Technology of Hunan Province (Grant no. 2012FJ2003) .

Keywords

B2-FeAl
Electron-phonon interaction
Ground state

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10.1016/j.ssc.2013.07.007

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title = "Ground state of stoichiometric B2 FeAl",

abstract = "The ground state of stoichiometric B2 FeAl has been controversial for decades in the literature, and the present first principles calculation is dedicated to have a systematic study of B2 FeAl with nonmagnetic (NM), ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states. It is found that the energetic, mechanical, and electronic properties of FeAl are not sufficient to determine the ground state, and that it is lattice dynamics which fundamentally decides the ground state of NM for FeAl. In addition, it is also revealed that the electron-phonon interaction induces the negative phonon branches of AFM and PM states, and brings about much deeper phonon dips of FM than those of NM and experiments.",

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AU - Ren, Q. Q.

AU - Gong, H. R.

PY - 2013

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N2 - The ground state of stoichiometric B2 FeAl has been controversial for decades in the literature, and the present first principles calculation is dedicated to have a systematic study of B2 FeAl with nonmagnetic (NM), ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states. It is found that the energetic, mechanical, and electronic properties of FeAl are not sufficient to determine the ground state, and that it is lattice dynamics which fundamentally decides the ground state of NM for FeAl. In addition, it is also revealed that the electron-phonon interaction induces the negative phonon branches of AFM and PM states, and brings about much deeper phonon dips of FM than those of NM and experiments.

AB - The ground state of stoichiometric B2 FeAl has been controversial for decades in the literature, and the present first principles calculation is dedicated to have a systematic study of B2 FeAl with nonmagnetic (NM), ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states. It is found that the energetic, mechanical, and electronic properties of FeAl are not sufficient to determine the ground state, and that it is lattice dynamics which fundamentally decides the ground state of NM for FeAl. In addition, it is also revealed that the electron-phonon interaction induces the negative phonon branches of AFM and PM states, and brings about much deeper phonon dips of FM than those of NM and experiments.

KW - B2-FeAl

KW - Electron-phonon interaction

KW - Ground state

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SN - 0038-1098

VL - 169

SP - 57

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JO - Solid State Communications

JF - Solid State Communications

ER -

Ground state of stoichiometric B2 FeAl

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Keywords

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