Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn2O5
Data(s) |
2006
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Resumo |
The influence of the Mn-O-Mn bond angle on the magnetic and electronic properties of YBaMn2O5 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. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Xiang HP;Liu XJ;Wu ZJ;Meng J.Influence of Mn-O-Mn bond angle on the magnetic and electronic properties in YBaMn2O5,JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(6):2606-2610 |
Palavras-Chave | #FERRIMAGNETIC MANGANESE OXIDE #LAYERED PEROVSKITE STRUCTURE #LATTICE DISTORTION #MAGNETORESISTANCE #CRYSTAL #FILMS #SPIN #CA |
Tipo |
期刊论文 |