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Solid State Sciences. 2010, vol. 12, n° 7, p. 1131-1135
Elsevier
Resumen en inglés
The equations of state for cubic anti-perovskite (APV) and hypothetic anti post-perovskite (APPV) forms of Fe<sub>4</sub>N obtained within DFT for the spin polarized and non-magnetic configurations, confirm the ferromagnetic ...Leer más >
The equations of state for cubic anti-perovskite (APV) and hypothetic anti post-perovskite (APPV) forms of Fe<sub>4</sub>N obtained within DFT for the spin polarized and non-magnetic configurations, confirm the ferromagnetic ground state of APV-Fe<sub>4</sub>N and a non-magnetic one for APPV. The lower equilibrium volume for the latter favors pressure-enabled transition: APV→APPV. Chemical bonding analysis accounting for Fe differentiation into three sublattices for APPV characterized by edge and corner sharing octahedra, leads to a reinforced Fe–N chemical bonding. This is argued to help triggering the pressure transformation. It is the first case of potential post-anti-perovskite nitride.< Leer menos
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