Abstract
Recently, CeRhIn5 and CeCoIn5 with very different behaviors at ambient pressure were experimentally measured to exhibit comparable properties after applying pressure or doping impurity. Here, we study the electron charge densities (ECDs) of these compounds from topological point of view for the first time using the combination of DFT and quantum theory of atoms in molecules (DFT + QTAIM). We also investigate the electronic structures of these compounds including DOSs, band structures and electron charge densities (ECDs). The effects of applying pressure and degree of 4f-Ce electrons localization on properties of these compounds are also investigated, here. The DFT + QTAIM results in accordance with experiments reveal that at zero pressure these compounds have different TECD features and the features of CeRhIn5 can become similar to those of CeCoIn5, if in addition to applying pressure on CeRhIn5 the degree of 4f-electron localization is also properly reduced. Our results also confirm that chemical pressure by Sn doping in CeRhIn5 can make the features of its TECD somewhat similar to the pure CeCoIn5.
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