High-pressure X-ray diffraction and Mössbauer spectroscopy study of Fe1.087Te

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High-pressure X-ray diffraction and Mössbauer spectroscopy study of Fe1.087Te. / Bremholm, M.; Gunnlaugsson, H. P.; Jørgensen, J. E.

In: Physica B: Condensed Matter, Vol. 578, 411875, 01.02.2020.

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Bremholm, M. ; Gunnlaugsson, H. P. ; Jørgensen, J. E. / High-pressure X-ray diffraction and Mössbauer spectroscopy study of Fe1.087Te. In: Physica B: Condensed Matter. 2020 ; Vol. 578.

Bibtex

@article{ca4f79c6933c47ef84ab7967b6ac22c2,
title = "High-pressure X-ray diffraction and M{\"o}ssbauer spectroscopy study of Fe1.087Te",
abstract = "The compression mechanism of Fe1.087Te was studied by high-pressure X-ray diffraction at ambient temperature. Fe1.087Te retains tetragonal symmetry up to the highest measured pressure of 25.67 GPa and the structural parameters obtained by high-pressure X-ray diffraction were used as input parameters for electronic structure calculation at the DFT level. The electronic structure calculations show that the chemical bonding between Te atoms across the van der Waals gap is enhanced at elevated pressures and the Fermi surface undergoes at topological change at ≈4 GPa reflecting a change from 2- to 3-dimensional character of the electronic structure. M{\"o}ssbauer spectra of Fe1.087Te recorded at elevated pressures and ambient temperature showed no indication of a pressure-induced change of the spin-state and the obtained isomer shifts and quadrupole splittings are consistent with Fe2+ ion with S = 1.",
keywords = "DFT calculations, High-pressure X-ray diffraction, M{\"o}ssbauer spectroscopy",
author = "M. Bremholm and Gunnlaugsson, {H. P.} and J{\o}rgensen, {J. E.}",
year = "2020",
month = feb,
day = "1",
doi = "10.1016/j.physb.2019.411875",
language = "English",
volume = "578",
journal = "Physica B: Condensed Matter",
issn = "0921-4526",
publisher = "Elsevier BV * North-Holland",

}

RIS

TY - JOUR

T1 - High-pressure X-ray diffraction and Mössbauer spectroscopy study of Fe1.087Te

AU - Bremholm, M.

AU - Gunnlaugsson, H. P.

AU - Jørgensen, J. E.

PY - 2020/2/1

Y1 - 2020/2/1

N2 - The compression mechanism of Fe1.087Te was studied by high-pressure X-ray diffraction at ambient temperature. Fe1.087Te retains tetragonal symmetry up to the highest measured pressure of 25.67 GPa and the structural parameters obtained by high-pressure X-ray diffraction were used as input parameters for electronic structure calculation at the DFT level. The electronic structure calculations show that the chemical bonding between Te atoms across the van der Waals gap is enhanced at elevated pressures and the Fermi surface undergoes at topological change at ≈4 GPa reflecting a change from 2- to 3-dimensional character of the electronic structure. Mössbauer spectra of Fe1.087Te recorded at elevated pressures and ambient temperature showed no indication of a pressure-induced change of the spin-state and the obtained isomer shifts and quadrupole splittings are consistent with Fe2+ ion with S = 1.

AB - The compression mechanism of Fe1.087Te was studied by high-pressure X-ray diffraction at ambient temperature. Fe1.087Te retains tetragonal symmetry up to the highest measured pressure of 25.67 GPa and the structural parameters obtained by high-pressure X-ray diffraction were used as input parameters for electronic structure calculation at the DFT level. The electronic structure calculations show that the chemical bonding between Te atoms across the van der Waals gap is enhanced at elevated pressures and the Fermi surface undergoes at topological change at ≈4 GPa reflecting a change from 2- to 3-dimensional character of the electronic structure. Mössbauer spectra of Fe1.087Te recorded at elevated pressures and ambient temperature showed no indication of a pressure-induced change of the spin-state and the obtained isomer shifts and quadrupole splittings are consistent with Fe2+ ion with S = 1.

KW - DFT calculations

KW - High-pressure X-ray diffraction

KW - Mössbauer spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=85076254670&partnerID=8YFLogxK

U2 - 10.1016/j.physb.2019.411875

DO - 10.1016/j.physb.2019.411875

M3 - Journal article

AN - SCOPUS:85076254670

VL - 578

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

SN - 0921-4526

M1 - 411875

ER -