Biferroic YCrO3 -: art. no. 220101
Biferroic YCrO3 -: art. no. 220101
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DOI：
10.1103/physrevb.72.220101
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发表时间：
2005-12-01
影响因子：
3.7
通讯作者：
Rao, CNR
中科院分区：
文献类型：
--
作者：
Kundu, AK;Krupanidhi, SB;Rao, CNR
YCrO 3具有单斜晶系结构，在140 K（T-N）以下表现出弱铁磁性，在473 K时表现出铁电相变并伴有磁滞现象。我们已经确定了结构和能量的YCrO 3铁磁和反铁磁有序的第一性原理密度泛函理论计算的装置，赝势和平面波的基础上。非中心对称的单斜结构被发现是较低的能量比正交结构，支持YCrO 3的双铁性。
YCrO3, which has a monoclinic structure, shows weak ferromagnetism below 140 K (T-N) and a ferroelectric transition at 473 K accompanied by hysteresis. We have determined the structure and energetics of YCrO3 with ferromagnetic and antiferromagnetic ordering by means of first-principles density functional theory calculations, based on pseudopotentials and a plane-wave basis. The noncentrosymmetric monoclinic structure is found to be lower in energy than the orthorhombic structure, supporting the biferroic nature of YCrO3.