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First Principles Study of Electronic and Magnetic Properties of Gd1-xHoxMnO3(PDF)

《南京师大学报(自然科学版)》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2012年02期
Page:
39-44
Research Field:
物理学
Publishing date:

Info

Title:
First Principles Study of Electronic and Magnetic Properties of Gd1-xHoxMnO3
Author(s):
Zhu XingfengWang Yaxu
School of Physics and Technology,Nanjing Normal University,Nanjing 210046,China
Keywords:
multiferroicfirst-principleselectronic structuremagnetic properties
PACS:
O469
DOI:
-
Abstract:
Using first-principles density functional theory within the generalized gradient approximation method,the effect of electronic and magnetic properties of a series of orthorhombic manganites Gd1 - xHoxMnO3 ( 0. 0≤x≤0. 5) have been studied. For all concentrations we find that the single orthorhombic structure in Gd1 - xHoxMnO3 can be maintained and the volume of the unit cell can almost be linear decreasing with x. It is found that the Mn - O - Mn bond angle decreases almost linearly with the Ho doping which originates the enhanced electric polarization in Gd1 - xHoxMnO3 . The AFM-E phase becomes more stable due to the Ho doping and the local magnetic moment of Mn is basically constant for all x in Gd1 - xHoxMnO3 based on the magnetic properties calculations.

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Last Update: 2013-03-11