Features of the electron structure of FeTe compounds

G. E. Grechnev*, A. A. Lyogenkaya, A. S. Panfilov, A. V. Logosha, O. V. Kotlyar, V. P. Gnezdilov, I. P. Makarova, D. A. Chareev, E. S. Mitrofanova

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

A theoretical and experimental study of the electron structure and nature of the chemical bonds in FeTe compounds in antiferromagnetic (AFM) and paramagnetic phases. It is established that the nature of the chemical bonds is mainly metallic, and the presence of covalent bonds Fe-Te and Te-Te helps to stabilize the structural distortions of the tetragonal phase of FeTe in the low-temperature region. It is found that the bicollinear AFM structure corresponds to the ground state of the FeTe compound and the calculated value of the magnetic moment MFe = -2.4μB is in good agreement with the data from neutron diffraction measurements. At the same time, the Fermi surface (FS) of the low-temperature AFM phase is radically different from the FS of the paramagnetic FeTe. Reconstructing the FS can lead to a sign change of the Hall coefficient observed in FeTe. The calculation results serve as evidence of the fact that the electron structures and magnetic properties of FeTe are well-described by the model of itinerant d-electrons and the density functional theory (DFT-GGA).

Original languageEnglish
Pages (from-to)990-995
Number of pages6
JournalLow Temperature Physics
Volume41
Issue number12
DOIs
Publication statusPublished - 31 Dec 2015

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Fermi surfaces
chemical bonds
electrons
covalent bonds
neutron diffraction
Hall effect
magnetic moments
density functional theory
magnetic properties
ground state

Bibliographical note

Copyright © 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Low Temp. Phys. 41, 990 (2015); https://doi.org/10.1063/1.4938519 and may be found at https://doi.org/10.1063/1.4938519

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Grechnev, G. E., Lyogenkaya, A. A., Panfilov, A. S., Logosha, A. V., Kotlyar, O. V., Gnezdilov, V. P., ... Mitrofanova, E. S. (2015). Features of the electron structure of FeTe compounds. Low Temperature Physics, 41(12), 990-995. https://doi.org/10.1063/1.4938519
Grechnev, G. E. ; Lyogenkaya, A. A. ; Panfilov, A. S. ; Logosha, A. V. ; Kotlyar, O. V. ; Gnezdilov, V. P. ; Makarova, I. P. ; Chareev, D. A. ; Mitrofanova, E. S. / Features of the electron structure of FeTe compounds. In: Low Temperature Physics. 2015 ; Vol. 41, No. 12. pp. 990-995.
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Grechnev, GE, Lyogenkaya, AA, Panfilov, AS, Logosha, AV, Kotlyar, OV, Gnezdilov, VP, Makarova, IP, Chareev, DA & Mitrofanova, ES 2015, 'Features of the electron structure of FeTe compounds', Low Temperature Physics, vol. 41, no. 12, pp. 990-995. https://doi.org/10.1063/1.4938519

Features of the electron structure of FeTe compounds. / Grechnev, G. E.; Lyogenkaya, A. A.; Panfilov, A. S.; Logosha, A. V.; Kotlyar, O. V.; Gnezdilov, V. P.; Makarova, I. P.; Chareev, D. A.; Mitrofanova, E. S.

In: Low Temperature Physics, Vol. 41, No. 12, 31.12.2015, p. 990-995.

Research output: Contribution to journalArticle

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AU - Grechnev, G. E.

AU - Lyogenkaya, A. A.

AU - Panfilov, A. S.

AU - Logosha, A. V.

AU - Kotlyar, O. V.

AU - Gnezdilov, V. P.

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AU - Chareev, D. A.

AU - Mitrofanova, E. S.

N1 - Copyright © 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Low Temp. Phys. 41, 990 (2015); https://doi.org/10.1063/1.4938519 and may be found at https://doi.org/10.1063/1.4938519

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N2 - A theoretical and experimental study of the electron structure and nature of the chemical bonds in FeTe compounds in antiferromagnetic (AFM) and paramagnetic phases. It is established that the nature of the chemical bonds is mainly metallic, and the presence of covalent bonds Fe-Te and Te-Te helps to stabilize the structural distortions of the tetragonal phase of FeTe in the low-temperature region. It is found that the bicollinear AFM structure corresponds to the ground state of the FeTe compound and the calculated value of the magnetic moment MFe = -2.4μB is in good agreement with the data from neutron diffraction measurements. At the same time, the Fermi surface (FS) of the low-temperature AFM phase is radically different from the FS of the paramagnetic FeTe. Reconstructing the FS can lead to a sign change of the Hall coefficient observed in FeTe. The calculation results serve as evidence of the fact that the electron structures and magnetic properties of FeTe are well-described by the model of itinerant d-electrons and the density functional theory (DFT-GGA).

AB - A theoretical and experimental study of the electron structure and nature of the chemical bonds in FeTe compounds in antiferromagnetic (AFM) and paramagnetic phases. It is established that the nature of the chemical bonds is mainly metallic, and the presence of covalent bonds Fe-Te and Te-Te helps to stabilize the structural distortions of the tetragonal phase of FeTe in the low-temperature region. It is found that the bicollinear AFM structure corresponds to the ground state of the FeTe compound and the calculated value of the magnetic moment MFe = -2.4μB is in good agreement with the data from neutron diffraction measurements. At the same time, the Fermi surface (FS) of the low-temperature AFM phase is radically different from the FS of the paramagnetic FeTe. Reconstructing the FS can lead to a sign change of the Hall coefficient observed in FeTe. The calculation results serve as evidence of the fact that the electron structures and magnetic properties of FeTe are well-described by the model of itinerant d-electrons and the density functional theory (DFT-GGA).

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Grechnev GE, Lyogenkaya AA, Panfilov AS, Logosha AV, Kotlyar OV, Gnezdilov VP et al. Features of the electron structure of FeTe compounds. Low Temperature Physics. 2015 Dec 31;41(12):990-995. https://doi.org/10.1063/1.4938519