Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

Abstract

In this paper, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe3 and LaCrSb3 compounds. The magnetic, electronic, elastic and mechanical properties of LaCrGe3 and LaCrSb3 at ambient condition are studied by first-principles density functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe3 and LaCrSb3 are also investigated. The ferromagnetism in LaCrGe3 is rather fragile with a ferro- to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe3 is found to be the proximity of the Cr DOS to the Fermi surface, a proximity that is strongly correlated to the distance between Cr atoms along the c-axis, suggesting that there would be a simple way to suppress magnetism in systems with one dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb3 is not fragile. Our calculation results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism.

References in corpus (6)

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• Fermi-liquid instabilities at magnetic quantum phase transitions
• High-temperature superconductivity in iron-based materials
• Tricritical point and wing structure in the itinerant ferromagnet UGe2
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Cited by in corpus (7)

• Mechanism for transitions between ferromagnetic and antiferromagnetic orders in $d$-electron metallic magnets
• Magnetic properties of the itinerant ferromagnet LaCrGe3 under pressure studied by 139La NMR
• Unusual coercivity and zero field stabilization of fully saturated magnetization in single crystals of LaCrGe${}_3$
• Pressure-induced suppression of ferromagnetism in the itinerant ferromagnet LaCrSb${}_3$
• Magnetic and structural properties of the intermetallic Ce(1-x)LaxCrGe3 series of compounds
• Enhancement of the Curie temperature in single crystalline ferromagnetic LaCrGe${}_3$ by electron irradiation-induced disorder
• Signatures of two ferromagnetic states and goniopolarity in LaCrGe3 in the Hall effect