Magnetic Stress as a Driving Force of Structural Distortions: The Case of CrN

2000/04/14 by Alessio Filippetti, Nicola A. Hill · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #High-pressure geophysics and materials #Inorganic Chemistry and Materials #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.85.5166

4 pages (two columns) 4 figures

arxiv created 2000/04/14 · openalex publication_date 2000/12/11 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We show that the observed transition from rock salt 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 rock-salt 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.

Citations

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Self-interaction correction to density-functional approximations for many-electron systems
• Quantum-mechanical theory of stress and force

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