Superconductivity-Electron Count Relationship in Heusler Phases─the Case of LiPd2Si

Karolina Górnicka; Xin Gui; Juan R. Chamorro; Tyrel M. McQueen; Robert J. Cava; Tomasz Klimczuk; Michał J. Winiarski

doi:10.1021/acs.chemmater.3c02398

Superconductivity-Electron Count Relationship in Heusler Phases─the Case of LiPd₂Si

Karolina Górnicka
, Xin Gui
, Juan R. Chamorro
, Tyrel M. McQueen
, Robert J. Cava
, Tomasz Klimczuk
, Michał J. Winiarski

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

We report superconductivity in the full Heusler compound LiPd₂Si (space group Fm3̅m, No. 225) at a critical temperature of T_c = 1.3 K and a normalized heat capacity jump at T_c, ΔC/γT_c = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd₂Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd₂Si and LiPd₂Ge share the Pd cubic cage motif that is found in most of the reported Heusler superconductors, they show distinctive features in the electronic structure. This is due to the fact that Li occupies the site which, in other compounds, is filled with an early transition metal or a rare-earth metal. Thus, while a simple valence electron count-property relationship is useful in predicting and tuning Heusler materials, inclusion of the symmetry of interacting frontier orbitals is also necessary for the best understanding.

Original language	English
Pages (from-to)	1870-1879
Number of pages	10
Journal	Chemistry of Materials
Volume	36
Issue number	4
DOIs	https://doi.org/10.1021/acs.chemmater.3c02398
State	Published - Feb 27 2024
Externally published	Yes

Funding

Work at Gdańsk University of Technology was supported by the National Science Centre (Poland), grant no. UMO-2018/30/M/ST5/000773. The work at Princeton was supported by the US Department of Energy, Basic Energy Sciences, grant DE-FG02-98ER45706.The MPMS 3 system used for magnetic characterization was funded by the National Science Foundation, Division of Materials Research, Major Research Instrumentation Program, under grant no. 1828490.

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title = "Superconductivity-Electron Count Relationship in Heusler Phases─the Case of LiPd2Si",

abstract = "We report superconductivity in the full Heusler compound LiPd2Si (space group Fm3̅m, No. 225) at a critical temperature of Tc = 1.3 K and a normalized heat capacity jump at Tc, ΔC/γTc = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd2Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd2Si and LiPd2Ge share the Pd cubic cage motif that is found in most of the reported Heusler superconductors, they show distinctive features in the electronic structure. This is due to the fact that Li occupies the site which, in other compounds, is filled with an early transition metal or a rare-earth metal. Thus, while a simple valence electron count-property relationship is useful in predicting and tuning Heusler materials, inclusion of the symmetry of interacting frontier orbitals is also necessary for the best understanding.",

author = "Karolina G{\'o}rnicka and Xin Gui and Chamorro, \{Juan R.\} and McQueen, \{Tyrel M.\} and Cava, \{Robert J.\} and Tomasz Klimczuk and Winiarski, \{Micha{\l} J.\}",

note = "Publisher Copyright: {\textcopyright} 2024 The Authors. Published by American Chemical Society.",

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AU - Górnicka, Karolina

AU - Gui, Xin

AU - Chamorro, Juan R.

AU - McQueen, Tyrel M.

AU - Cava, Robert J.

AU - Klimczuk, Tomasz

AU - Winiarski, Michał J.

PY - 2024/2/27

Y1 - 2024/2/27

N2 - We report superconductivity in the full Heusler compound LiPd2Si (space group Fm3̅m, No. 225) at a critical temperature of Tc = 1.3 K and a normalized heat capacity jump at Tc, ΔC/γTc = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd2Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd2Si and LiPd2Ge share the Pd cubic cage motif that is found in most of the reported Heusler superconductors, they show distinctive features in the electronic structure. This is due to the fact that Li occupies the site which, in other compounds, is filled with an early transition metal or a rare-earth metal. Thus, while a simple valence electron count-property relationship is useful in predicting and tuning Heusler materials, inclusion of the symmetry of interacting frontier orbitals is also necessary for the best understanding.

AB - We report superconductivity in the full Heusler compound LiPd2Si (space group Fm3̅m, No. 225) at a critical temperature of Tc = 1.3 K and a normalized heat capacity jump at Tc, ΔC/γTc = 1.1. The low-temperature isothermal magnetization curves imply type-I superconductivity, as previously observed in LiPd2Ge. We show, based on density functional theory calculations and using the molecular orbital theory approach, that while LiPd2Si and LiPd2Ge share the Pd cubic cage motif that is found in most of the reported Heusler superconductors, they show distinctive features in the electronic structure. This is due to the fact that Li occupies the site which, in other compounds, is filled with an early transition metal or a rare-earth metal. Thus, while a simple valence electron count-property relationship is useful in predicting and tuning Heusler materials, inclusion of the symmetry of interacting frontier orbitals is also necessary for the best understanding.

UR - https://www.scopus.com/pages/publications/85185577368

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DO - 10.1021/acs.chemmater.3c02398

M3 - Article

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SN - 0897-4756

VL - 36

SP - 1870

EP - 1879

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 4

ER -

Superconductivity-Electron Count Relationship in Heusler Phases─the Case of LiPd₂Si

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