Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn2O5.
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.
Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P.R. China.
H P
HP
Xiang
X J
XJ
Liu
Z J
ZJ
Wu
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J
Meng