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arXiv · 1606.04066

Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles

Samir F. Matar·Charbel N. Kfoury
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Abstract

The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two compounds as A2Cr 5+ N3 5- thus classifying them as covalent nitrides, i.e. far from formal exchange of +- 9 electrons. From establishing the energy-volume equations of state, the two compounds are found with hardness magnitudes: B0(A=Ce) =192 GPa and B0(A=U) = 243 GPa, within range of oxides due to covalent metal-nitrogen bonding shown as based on overlap matrix analysis. The uranium compound is harder due to a smaller volume and less compressible U versus Ce metals. Ce2CrN3 exhibits large magnetization on Cr (1.94BM) and a very small moment develops on cerium (0.14 BM) pointing out to an intermediate valence state while in U2CrN3, M(Cr) = 0.49 BM and M(U) = 0.97BM. These results are stressed by broad band-like density of states (DOS) behavior for A=U and localized DOS for A=Ce. Both compounds are found ferromagnetic in the ground state

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Samir F. Matar, Charbel N. Kfoury. 2016-06-13. Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles. https://doi.org/10.1016/j.cocom.2016.08.002

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