Filsinger, K.A.; Schnelle, W.; Adler, P.; Fecher, G.H.; Reehuis, M.; Hoser, A.; Hoffmann, J.-U.; Werner, P.; Greenblatt, M.; Felser, C.: Antiferromagnetic structure and electronic properties of BaCr2As2 and BaCrFeAs2. Physical Review B 95 (2017), p. 184414/1-13
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Recent theoretical studies suggest that superconductivity may be found in doped chromium pnictides with crystal structures similar to their iron counterparts. Here, we report a comprehensive study on the magnetic arsenides BaCr2As2 and BaCrFeAs2 (space group I4/mmm), which are possible mother compounds with d4 and d5 electron configurations, respectively. DFT-based calculations of the electronic structure evidence metallic antiferromagnetic ground states for both compounds. By powder neutron diffraction, we confirm for BaCr2As2 a robust ordering in the antiferromagnetic G-type structure at TN = 580 K with μCr = 1.9 μB. Anomalies in the lattice parameters point to magnetostructural coupling effects. In BaCrFeAs2, the Cr and Fe atoms randomly occupy the transition-metal site and G-type order is found below 265 K with μCr/Fe = 1.1 μB. 57Fe-Mössbauer spectroscopy demonstrates that only a small ordered moment is associated with the Fe atoms, in agreement with electronic structure calculations leading to μFe ∼0. The temperature dependence of the hyperfine field does not follow that of the total moments. Both compounds are metallic but show large enhancements of the linear specific heat. Electrical transport in BaCrFeAs2 is dominated by the atomic disorder and the partial magnetic disorder of Fe. Our results indicate that Néel-type order is unfavorable for Fe moments and thus it is destabilized with increasing Fe content.