Magnetic and structural properties of FeCO3 at high pressures

Article

关键词: BRILLOUIN-ZONE INTEGRATIONS;    AUGMENTED-WAVE METHOD;    SIDERITE FECO3;    STABILITY;    IRON;    1ST-PRINCIPLES;    TEMPERATURE;    TRANSITION;    CARBONATES;    CROSSOVER;   

DOI  :  10.1103/PhysRevB.96.134405

来源: SCIE

【 摘 要 】

The structural and magnetic properties of siderite FeCO3 have been studied by means of neutron powder diffraction at pressures up to 7.5 GPa and first-principles theoretical calculations. The lattice compression in the rhombohedral calcite-type structure is dominated by the reduction of the Fe-O bonds, while the changes of the C-O bonds are much less pronounced. The Neel temperature of the antiferromagnetic ( AFM) ground state increases substantially under pressure with a coefficient dT(N)/dP = 1.8K/GPa, which is about 1.5 times larger in comparison with those predicted by the empirical Bloch rule. The ab initio calculations were performed in the framework of the density functional theory including Hubbard-U correction. The calculated structural parameters and Neel temperature as functions of pressure provide a reasonable agreement with the experimental results. The analysis of the density of electronic states points toward increased covalent bonding between the Fe and O atoms upon pressure, giving rise to unexpectedly large pressure coefficient of the Neel temperature and reduced ordered magnetic moments of Fe atoms.

【 授权许可】

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