双钼酸盐LiFe（MoO $_4$）$_2$的反铁磁性
Antiferromagnetism of Double Molybdate LiFe(MoO$_4$)$_2$
摘要：
利用热容、磁化率和中子粉末衍射技术对自旋为5/2的双掺杂LiFe（MoO $_4$）$_2$的磁性进行了表征。与LiFe（MoO $_4$）$_2$具有两个连续的磁转变不同，LiFe（MoO $_4$）$_2$在$T_N$ ~ 23.8 K只经历一个反铁磁转变.确定了它的反铁磁结构，其公度传播矢量k =（0，0.5，0）。密度泛函理论计算证实了反铁磁基态，并提供了相关的交换耦合常数的数值估计。
英文摘要：
The magnetic properties of the spin-5/2 double molybdate LiFe(MoO$_4$)$_2$ have been characterized by heat capacity, magnetic susceptibility, and neutron powder diffraction techniques. Unlike the multiferroic system LiFe(MoO$_4$)$_2$ which exhibits two successive magnetic transitions, LiFe(MoO$_4$)$_2$ undergoes only one antiferromagnetic transition at $T_N$ ~ 23.8 K. Its antiferromagnetic magnetic structure with the commensurate propagation vector k = (0, 0.5, 0) has been determined. Density functional theory calculations confirm the antiferromagnetic ground state and provide a numerical estimate of the relevant exchange coupling constants.
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