论文标题
公关替代对CE $ _ {1-x} $ pr $ _x $ coge $ _3 $系统的影响
Influence of Pr substitution on physical properties of Ce$_{1-x}$Pr$_x$CoGe$_3$ system: A combined experimental and first-principles study
论文作者
论文摘要
我们介绍了对新颖CE $ _ {1-x} $ pr $ _x $ coge $ _3 $系统进行的研究结果的结果,该系统采用多种实验方法执行:磁敏感性,特定的热量,电阻,电阻率,磁倍率,磁性电阻率和热功率。此外,通过光电学光谱测量和第一原理计算研究了电子结构。所有研究的CE $ _ {1-x} $ pr $ _x $ coge $ _3 $系列在四方Banisn $ _3 $ -Type结构中结晶的所有研究。随着PR浓度的增加,晶格参数和晶胞体积减少。根据所进行的测量,创建了初步的磁相图。随着PR浓度的增加,观察到对远程磁有序的连续抑制。磁矩订购的关键PR浓度是由排序温度$的线性外推与$ x $的线性外推到最低温度($ t = 0 $ k)的,并且等于约0.66。基于第一原理计算,我们显示了PR代替CE如何影响所考虑合金的电子结构和磁性。在单个模型中,我们考虑了CE和PR的磁性顺序,全面的效果以及Hubbard U排斥。还讨论了Hubbard U对计算结果的影响。我们介绍价值分析,穆里肯电子人群分析并计算出电子特异性热系数。对于Cecoge $ _3 $,发现$ ++ - CE上磁矩的$配置比$+ - + - $ ONE的稳定性稍稳定,而且CE上总磁矩的计算值(包括旋转和轨道零件)与测量值达成了很好的一致性。
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.