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arXiv 1010.6003cond-mat.mtrl-sciphysics.comp-ph
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BiCrO3厚膜弱铁磁性的密度泛函研究

Density functional study of weak ferromagnetism in a thick BiCrO3 film

Jun Ding, Yugui Yao, Leonard Kleinman

摘要:

在SrTiO $_3$衬底上生长了很厚的BiCrO $_3$薄膜,其厚度可达14,000埃。假设我们可以把这种厚度的薄膜作为大块晶体,我们首先用测得的薄膜晶格常数计算了晶胞内实验上未确定的原子位置,然后放松了晶格常数和原子位置。所有的计算结果在反铁电晶体与{ \it Pnma}空间群与非共线Bi位移。我们发现G-型反铁磁性具有自旋-轨道诱导的弱铁磁分量,然而,如果反铁磁自旋沿着三个2重旋转轴中的特定一个取向,则弱铁磁分量可以抵消。

英文摘要:

Very thick films of BiCrO$_3$ have been grown on a SrTiO$_3$ substrate, maintaining a tetragonal lattice up to thicknesses of 14,000Å. Assuming we can treat films of this thickness as bulk crystals, we first calculated the experimentally undetermined atomic positions within the unit cell with the measured lattice constant of the film, then relaxed the lattice constants along with the atomic positions. All the calculations result in an antiferroelectric crystal with the {\it Pnma} space group with noncollinear Bi displacements. We find G-type antiferromagnetism with a spin-orbit induced weak ferromagnetic component, however, the weak ferromagnetic component can cancel if the antiferromagnetic spins are oriented along a particular one of the three 2-fold rotation axes.

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