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

doi:10.1063/1.4938519

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 journal › Article › peer-review

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 M_Fe = -2.4μ_B 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 language	English
Pages (from-to)	990-995
Number of pages	6
Journal	Low Temperature Physics
Volume	41
Issue number	12
DOIs	https://doi.org/10.1063/1.4938519
Publication status	Published - 31 Dec 2015

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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10.1063/1.4938519

Features of the electronic structure of FeTe compounds
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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title = "Features of the electron structure of FeTe compounds",

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).",

author = "Grechnev, {G. E.} and Lyogenkaya, {A. A.} and Panfilov, {A. S.} and Logosha, {A. V.} and Kotlyar, {O. V.} and Gnezdilov, {V. P.} and Makarova, {I. P.} and Chareev, {D. A.} and Mitrofanova, {E. S.}",

note = "Copyright {\textcopyright} 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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AU - Grechnev, G. E.

AU - Lyogenkaya, A. A.

AU - Panfilov, A. S.

AU - Logosha, A. V.

AU - Kotlyar, O. V.

AU - Gnezdilov, V. P.

AU - Makarova, I. P.

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

PY - 2015/12/31

Y1 - 2015/12/31

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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Features of the electron structure of FeTe compounds

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