Abstract
We present a first-principles investigation of the structural, magnetic, and electronic properties of olivine. The ground-state antiferromagnetic spin arrangement consistent with a superexchange mechanism through oxygen orbits is found to be preferred, showing an antiferromagnetic order between corner sharing octahedra along the [010] direction. This is in agreement with an oxygen-mediated superexchange mechanism for the iron-iron magnetic interaction. The theoretical Néel temperature estimated by a mean-field approximation is in the range between and , in acceptable agreement with the experimental susceptibility measurement, which gives . The calculated magnetic moment of is close to the value of deduced from the ionic model according to the Hund’s rule.
1 More- Received 29 June 2004
DOI:https://doi.org/10.1103/PhysRevB.71.144404
©2005 American Physical Society