Magnetic ordering and exchange interactions in multiferroic GaFeO_3

Myung Joon Han; Taisuke Ozaki; Jaejun Yu

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Magnetic ordering and exchange interactions in multiferroic GaFeO_3

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We report our first-principles calculations on multiferroic GaFeO_3. The total energy results for different spin and structural configurations reveal that the ground state of GaFeO_3 in its ideal structure is antiferromagnetic but it is likely to have a possible site disorder of Fe and Ga atoms between octahedral Ga sites and Fe sites, which is consistent with previous experimental observations. Examining the exchange interactions among Fe atoms at either Ga or Fe sites in GaFeO_3, we conclude that the net magnetic moments observed in experiments may arise from Fe atoms occupying the Ga sites. Despite the d~5 configuration of Fe ions in GaFeO_3, significant orbital magnetic moments are found to exist and their origin is attributed to the local distortion of oxygen octahedra as well as the Fe off-centering present in the system.

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《Physical review, B. Condensed matter and materials physics》 |2007年第6期|060404.1-060404.4|共9页
作者
Myung Joon Han; Taisuke Ozaki; Jaejun Yu;
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School of Physics and Astronomy and Center for Strongly Correlated Materials Research, Seoul National University, Seoul 151-747, Korea;

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正文语种英语
中图分类固体物理学;
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magnetomechanical and magnetoelectric effects; magnetostriction; ferrimagnetics; density functional theory; local density approximation; gradient and other corrections;

Magnetic ordering and exchange interactions in multiferroic GaFeO_3

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