High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4: An experimental and theoretical study

A. Waśkowska; Leif Gerward; J. Staun Olsen; A. Svane; G. Vaitheeswaran; V. Kanchana

doi:10.1016/j.jallcom.2013.05.123

High-pressure structural behaviour of Cu_0.5Fe_0.5Cr₂S₄: An experimental and theoretical study

A. Waśkowska
, Leif Gerward
, J. Staun Olsen
, A. Svane
, G. Vaitheeswaran
, V. Kanchana

Department of Physics

Polish Academy of Sciences
Aarhus University
University of Hyderabad
University of Copenhagen
Indian Institute of Technology Hyderabad

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The structural behaviour of Cu_0.5Fe_0.5Cr₂S₄ has been studied experimentally and theoretically at pressures up to 44GPa. The experiments are supported by density functional calculations using the full-potential linear muffin-tin orbital method for investigating ground state properties and high-pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B₀=106(2)GPa and B_′'0=4.0 (experimental), and B₀=96GPa and B′₀=3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5GPa accompanied by a volume collapse of about 6%. Tentatively, the high-pressure phase is assigned the defect NiAs structure of Cr₃S₄ type with space group I2/m (12). The mechanism of the phase transition is explained by a Jahn–Teller type distortion, associated with geometrical frustration and magnetic spin changes.

Original language	English
Journal	Journal of Alloys and Compounds
Volume	578
Pages (from-to)	202-207
ISSN	0925-8388
DOIs	https://doi.org/10.1016/j.jallcom.2013.05.123
Publication status	Published - 2013

Keywords

High-pressure X-ray diffraction
Synchrotron radiation
Density functional theory
Bulk modulus
Phase transition
Jahn–Teller effect

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Cite this

@article{5cd54f758644491c8dbd3830f992bf18,

title = "High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4: An experimental and theoretical study",

abstract = "The structural behaviour of Cu0.5Fe0.5Cr2S4 has been studied experimentally and theoretically at pressures up to 44GPa. The experiments are supported by density functional calculations using the full-potential linear muffin-tin orbital method for investigating ground state properties and high-pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B0=106(2)GPa and B′'0=4.0 (experimental), and B0=96GPa and B′0=3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5GPa accompanied by a volume collapse of about 6\%. Tentatively, the high-pressure phase is assigned the defect NiAs structure of Cr3S4 type with space group I2/m (12). The mechanism of the phase transition is explained by a Jahn{\textendash}Teller type distortion, associated with geometrical frustration and magnetic spin changes.",

keywords = "High-pressure X-ray diffraction, Synchrotron radiation, Density functional theory, Bulk modulus, Phase transition, Jahn{\textendash}Teller effect",

author = "A. Wa{\'s}kowska and Leif Gerward and \{Staun Olsen\}, J. and A. Svane and G. Vaitheeswaran and V. Kanchana",

year = "2013",

doi = "10.1016/j.jallcom.2013.05.123",

language = "English",

volume = "578",

pages = "202--207",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier",

}

TY - JOUR

T1 - High-pressure structural behaviour of Cu0.5Fe0.5Cr2S4

T2 - An experimental and theoretical study

AU - Waśkowska, A.

AU - Gerward, Leif

AU - Staun Olsen, J.

AU - Svane, A.

AU - Vaitheeswaran, G.

AU - Kanchana, V.

PY - 2013

Y1 - 2013

N2 - The structural behaviour of Cu0.5Fe0.5Cr2S4 has been studied experimentally and theoretically at pressures up to 44GPa. The experiments are supported by density functional calculations using the full-potential linear muffin-tin orbital method for investigating ground state properties and high-pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B0=106(2)GPa and B′'0=4.0 (experimental), and B0=96GPa and B′0=3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5GPa accompanied by a volume collapse of about 6%. Tentatively, the high-pressure phase is assigned the defect NiAs structure of Cr3S4 type with space group I2/m (12). The mechanism of the phase transition is explained by a Jahn–Teller type distortion, associated with geometrical frustration and magnetic spin changes.

AB - The structural behaviour of Cu0.5Fe0.5Cr2S4 has been studied experimentally and theoretically at pressures up to 44GPa. The experiments are supported by density functional calculations using the full-potential linear muffin-tin orbital method for investigating ground state properties and high-pressure behaviour. We report here the first experimental and theoretical determinations of the bulk modulus: B0=106(2)GPa and B′'0=4.0 (experimental), and B0=96GPa and B′0=3.9 (calculated). Moreover, a pressure-induced structural and electronic phase transformation occurs at 14.5GPa accompanied by a volume collapse of about 6%. Tentatively, the high-pressure phase is assigned the defect NiAs structure of Cr3S4 type with space group I2/m (12). The mechanism of the phase transition is explained by a Jahn–Teller type distortion, associated with geometrical frustration and magnetic spin changes.

KW - High-pressure X-ray diffraction

KW - Synchrotron radiation

KW - Density functional theory

KW - Bulk modulus

KW - Phase transition

KW - Jahn–Teller effect

U2 - 10.1016/j.jallcom.2013.05.123

DO - 10.1016/j.jallcom.2013.05.123

M3 - Journal article

SN - 0925-8388

VL - 578

SP - 202

EP - 207

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -