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Weyl semimetallic phase in high pressure CrSb2 and structural compression studies of its high pressure polymorphs

Linnemann, Carl Jonas ; Ehrenreich-Petersen, Emma ; Ceresoli, Davide ; Fedotenko, Timofey ; Kantor, Innokenty LU ; Jørgensen, Mads Ry Vogel LU orcid and Bremholm, Martin (2024) In Journal of Alloys and Compounds 1003.
Abstract

In this study, high pressure synchrotron powder X-ray diffraction is used to investigate the compression of two high pressure polymorphs of CrSb2. The first is the CuAl2-type polymorph with an eight-fold coordinated Cr, which can be quenched to ambient conditions from high-pressure high-temperature conditions. The second is the recently discovered MoP2-type polymorph, which is induced by compression at room temperature, with a seven-fold coordinated Cr. Here, the assigned structure is unambiguously confirmed by solving it from single-crystal X-ray diffraction. Furthermore, the electrical properties of the MoP2-type polymorph were investigated theoretically and the resistance calculations under... (More)

In this study, high pressure synchrotron powder X-ray diffraction is used to investigate the compression of two high pressure polymorphs of CrSb2. The first is the CuAl2-type polymorph with an eight-fold coordinated Cr, which can be quenched to ambient conditions from high-pressure high-temperature conditions. The second is the recently discovered MoP2-type polymorph, which is induced by compression at room temperature, with a seven-fold coordinated Cr. Here, the assigned structure is unambiguously confirmed by solving it from single-crystal X-ray diffraction. Furthermore, the electrical properties of the MoP2-type polymorph were investigated theoretically and the resistance calculations under pressure were accompanied by resistance measurements under high pressure on a single crystal of CrSb2. The calculated electronic band structure for the MoP2-type phase is discussed and we show that the polymorph is semimetallic and possesses type-I Weyl points. No further phase transitions were observed for the CuAl2-type structure up to 50 GPa and 40 GPa for the MoP2-type structure. Even though the CuAl2-phase has the highest coordination number of Cr, it was found to be less compressible than the MoP2-phase having a seven-fold coordinated Cr, which was attributed to the longer Cr-Sb distance in the CuAl2-type phase. The discovery of a type-I Weyl semimetallic phase in CrSb2 opens up for discovering other Weyl semimetals in the transition metal di-pnictides under high pressure.

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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Crystal binding and equation of state, Electronic band structure, High pressure, Phase transitions, X-ray diffraction
in
Journal of Alloys and Compounds
volume
1003
article number
175457
publisher
Elsevier
external identifiers
  • scopus:85199086861
ISSN
0925-8388
DOI
10.1016/j.jallcom.2024.175457
language
English
LU publication?
yes
id
94a75577-6bca-40b4-9a0b-b0fab7451f9f
date added to LUP
2024-09-05 15:01:17
date last changed
2024-09-05 15:01:47
@article{94a75577-6bca-40b4-9a0b-b0fab7451f9f,
  abstract     = {{<p>In this study, high pressure synchrotron powder X-ray diffraction is used to investigate the compression of two high pressure polymorphs of CrSb<sub>2</sub>. The first is the CuAl<sub>2</sub>-type polymorph with an eight-fold coordinated Cr, which can be quenched to ambient conditions from high-pressure high-temperature conditions. The second is the recently discovered MoP<sub>2</sub>-type polymorph, which is induced by compression at room temperature, with a seven-fold coordinated Cr. Here, the assigned structure is unambiguously confirmed by solving it from single-crystal X-ray diffraction. Furthermore, the electrical properties of the MoP<sub>2</sub>-type polymorph were investigated theoretically and the resistance calculations under pressure were accompanied by resistance measurements under high pressure on a single crystal of CrSb<sub>2</sub>. The calculated electronic band structure for the MoP<sub>2</sub>-type phase is discussed and we show that the polymorph is semimetallic and possesses type-I Weyl points. No further phase transitions were observed for the CuAl<sub>2</sub>-type structure up to 50 GPa and 40 GPa for the MoP<sub>2</sub>-type structure. Even though the CuAl<sub>2</sub>-phase has the highest coordination number of Cr, it was found to be less compressible than the MoP<sub>2</sub>-phase having a seven-fold coordinated Cr, which was attributed to the longer Cr-Sb distance in the CuAl<sub>2</sub>-type phase. The discovery of a type-I Weyl semimetallic phase in CrSb<sub>2</sub> opens up for discovering other Weyl semimetals in the transition metal di-pnictides under high pressure.</p>}},
  author       = {{Linnemann, Carl Jonas and Ehrenreich-Petersen, Emma and Ceresoli, Davide and Fedotenko, Timofey and Kantor, Innokenty and Jørgensen, Mads Ry Vogel and Bremholm, Martin}},
  issn         = {{0925-8388}},
  keywords     = {{Crystal binding and equation of state; Electronic band structure; High pressure; Phase transitions; X-ray diffraction}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Journal of Alloys and Compounds}},
  title        = {{Weyl semimetallic phase in high pressure CrSb<sub>2</sub> and structural compression studies of its high pressure polymorphs}},
  url          = {{http://dx.doi.org/10.1016/j.jallcom.2024.175457}},
  doi          = {{10.1016/j.jallcom.2024.175457}},
  volume       = {{1003}},
  year         = {{2024}},
}