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Magnetic stress as a driving force of structural distortions: the case of CrN

Alessio Filippetti·Nicola A. Hill
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Abstract

We show that the observed transition from rocksalt to orthorhombic P$_{nma}$ symmetry in CrN can be understood in terms of stress anisotropy. Using local spin density functional theory, we find that the imbalance between stress stored in spin-paired and spin-unpaired Cr nearest neighbors causes the rocksalt structure to be unstable against distortions and justifies the observed antiferromagnetic ordering. This stress has a purely magnetic origin, and may be important in any system where the coupling between spin ordering and structure is strong.

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Alessio Filippetti, Nicola A. Hill. 2000-04-14. Magnetic stress as a driving force of structural distortions: the case of CrN. https://doi.org/10.1103/physrevlett.85.5166

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