磷酸锂的磁各向异性及LiNiPO4的磁电起源
Magnetic anisotropy in Li-phosphates and origin of magnetoelectricity in LiNiPO4
摘要：
锂基磷酸盐是典型的磁电材料。通过第一性原理计算，我们阐明了自旋各向异性和磁电效应在LiNiPO 4中的微观起源。与LiCoPO 4的比较表明，Co-d 7和Ni-d8电子云显示出不同的轨道形状，这反过来又导致相对于周围的O 6笼的局部自旋各向异性的相反趋势。由于磁各向异性，镍基磷酸盐显示出一种特殊的“角交叉”自旋基态，这是导致磁电性的原因。在这方面，我们表明，在一个磁场Hx下，电子极化Pz的出现，与估计的线性磁电系数与实验吻合得很好。
英文摘要：
Li-based phosphates are paradigmatic materials for magnetoelectricity. By means of first-principles calculations, we elucidate the microscopic origin of spin anisotropy and of magnetoelectric effects in LiNiPO4. The comparison with LiCoPO4 reveals that Co-d7 and Ni-d8 electronic clouds show distinct orbital shapes, which in turn result in an opposite trend of the local spin anisotropy with respect to the surrounding O6 cages. Due to magnetic anisotropy, the Ni-based phosphate shows a peculiar "angled-cross" spin ground-state, which is responsible for magnetoelectricity. In this respect, we show that, under a magnetic field Hx, an electronic polarization Pz arises, with an estimated linear magneto-electric coefficient in good agreement with experiments.
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