Pr取代对Ce $_{1-x}$ Pr $_x$ CoGe $_3$体系物理性质的影响：实验和第一性原理研究
Influence of Pr substitution on physical properties of Ce$_{1-x}$Pr$_x$CoGe$_3$ system: A combined experimental and first-principles study
摘要：
我们提出了我们的调查结果的物理性质的新型Ce $_{1-x}$ Pr $_x$ CoGe $_3$系统进行了一些实验方法：磁化率，比热，电阻率，磁阻，和热电功率。通过光电子能谱测量和第一性原理计算研究了其电子结构。Ce $_{1-x}$ Pr $_x$ CoGe $_3$系列的所有研究的组合物以四元BaNiSn $_3$型结构结晶。晶格常数和晶胞体积随Pr浓度的增加而减小。根据所进行的测量，创建了初步的磁相图。随着Pr掺杂浓度的增加，样品的长程磁有序性受到持续的抑制。磁矩有序化的临界Pr浓度由有序化温度$versus$ $x$到最低温度（$T = 0$ K）的线性外推确定，并且等于约0.66。基于第一性原理的计算，我们显示了如何取代Pr的Ce影响所考虑的合金的电子结构和磁性。在一个单一的模型中，我们考虑到磁有序，完全相对论效应，和哈伯德U排斥Ce和Pr。哈伯德U上的计算结果的影响进行了讨论。我们提出了价带分析，Mulliken电子布居分析，计算电子比热系数。对于CeCoGe的$_3$，发现Ce的磁矩的$++--$组态比$+-+-$组态稍稳定，Ce的总磁矩（包括自旋和轨道部分）的计算值与测量值符合得很好.
英文摘要：
We present the results of our investigations of physical properties for the novel Ce$_{1-x}$Pr$_x$CoGe$_3$ system performed with a number of experimental methods: magnetic susceptibility, specific heat, electrical resistivity, magnetoresistance, and thermoelectric power. Moreover, the electronic structure was studied by means of photoelectron spectroscopy measurements and first-principles calculations. All investigated compositions of the Ce$_{1-x}$Pr$_x$CoGe$_3$ series crystallize in the tetragonal BaNiSn$_3$-type structure. The lattice parameters and unit cell volumes decrease with increasing Pr concentration. On the basis of the measurements taken, a preliminary magnetic phase diagram was created. A continuous suppression of the long-range magnetic ordering was observed with increase of Pr concentration. The critical Pr concentration for magnetic moment ordering was determined from linear extrapolation of the ordering temperature $versus$ $x$ to the lowest temperatures ($T = 0$ K) and is equal to about 0.66. Based on the first-principles calculations we show how the substitution of Pr for Ce affects the electronic structure and magnetic properties of the considered alloys. Within a single model we take into account the magnetic ordering, fully-relativistic effects, and Hubbard U repulsion on Ce and Pr. The impact of Hubbard U on the results of calculations is also discussed. We present the valence-band analysis, Mulliken electronic population analysis, and calculated electronic specific heat coefficients. For CeCoGe$_3$ it is found that the $++--$ configuration of magnetic moments on Ce is slightly more stable than the $+-+-$ one, and also that the calculated value of total magnetic moment on Ce (including spin and orbital parts) is in good agreement with the measurements.
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