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In this paper, we present a coupled experimental/theoretical investigation ofpressure effect on the ferromagnetism of LaCrGe3 and LaCrSb3 compounds. Themagnetic, electronic, elastic and mechanical properties of LaCrGe3 and LaCrSb3at ambient condition are studied by first-principles density functional theorycalculations. The pressure dependences of the magnetic properties of LaCrGe3and LaCrSb3 are also investigated. The ferromagnetism in LaCrGe3 is ratherfragile with a ferro- to paramagnetic transition at a relatively small pressure(around 7 GPa from our calculations, and 2 GPa in experiments). The keyparameter controlling the magnetic properties of LaCrGe3 is found to be theproximity of the Cr DOS to the Fermi surface, a proximity that is stronglycorrelated to the distance between Cr atoms along the c-axis, suggesting thatthere would be a simple way to suppress magnetism in systems with onedimensional arrangement of magnetic atoms. By contrast, the ferromagnetism inLaCrSb3 is not fragile. Our calculation results are consistent with ourexperimental results and demonstrate the feasibility of using first-principlescalculations to aid experimental explorations in screening for materials withfragile magnetism.

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