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

M. Bremholm; H. P. Gunnlaugsson; J. E. Jørgensen

doi:10.1016/j.physb.2019.411875

High-pressure X-ray diffraction and Mössbauer spectroscopy study of Fe_1.087Te

M. Bremholm, H. P. Gunnlaugsson, J. E. Jørgensen^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Abstract

The compression mechanism of Fe_1.087Te was studied by high-pressure X-ray diffraction at ambient temperature. Fe_1.087Te 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 Fe_1.087Te 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.

Original language	English
Article number	411875
Journal	Physica B: Condensed Matter
Volume	578
Number of pages	6
ISSN	0921-4526
DOIs	https://doi.org/10.1016/j.physb.2019.411875
Publication status	Published - 1 Feb 2020

Keywords

DFT calculations
High-pressure X-ray diffraction
Mössbauer spectroscopy

Access to Document

10.1016/j.physb.2019.411875

Cite this

@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",

}

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

SN - 0921-4526

VL - 578

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

M1 - 411875

ER -

High-pressure X-ray diffraction and Mössbauer spectroscopy study of Fe_1.087Te

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this