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. 2006 Feb 16;110(6):2606-10.
doi: 10.1021/jp054386h.

Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn2O5

H P Xiang  1 , X J Liu, Z J Wu, J Meng
Affiliations

Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn2O5

H P Xiang et al. J Phys Chem B. .

Abstract

The influence of the Mn-O-Mn bond angle on the magnetic and electronic properties of YBaMn(2)O(5) was studied by density functional theory, which was implemented in the CASTEP code. In practical calculation, both G- and A-type antiferromagnetic (AFM) orderings were considered. The calculated results indicated that G-type is more stable than A-type, in agreement with both experiment and previous theoretical study. It is also interesting to note that a transition from G-type to A-type at an Mn-O-Mn angle of ca. 170 degrees was found upon increasing Mn-O-Mn angle. Therefore, the calculation suggested that what is essential to stabilize the G-type AFM state is the reduction of the Mn-O-Mn bond angle. For both magnetic orderings, the compound changes from semiconductor to metal with the increase of Mn-O-Mn angle.

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