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We report the results of an ab initio modeling of substitutional impuritiessuch as zinc, copper and zirconium ions incorporated into the magnesiumsublattice of MgB2. The goal of computational studies was to gain an atomisticunderstanding of how the structural and bonding properties of the local ionicenvironment are affected by a change in the host cation. The simulationsperformed for the given set of substituents indicate that at a low dopinglevel, the induced lattice distortions and additional forces are noticeablesmall. At the same time, the electron redistributions around the impuritieshave been found to differ drastically both from that around the host cation andfrom each other. Results of the first-principles calculations were used tocompare and discuss, in the context of the cation properties, specific changesin local charge structures and in chemical bonding caused by the presence ofthe impurity. Certain trends in substituent effects were found. It wasdetermined how the substitutional ion modifies the initial charge distributionaround the host cation position and therefore, affects both the overall pictureof the electronic states involved in the chemical bonding and the intrinsiccharge-transfer channels. The present work gives insight into structural andelectronic features of the impurity caused-processes which contribute to uniquematerial properties of various MgB2-solid solutions.

Assessing structural bonding aspects of multiband superconductors through impurity-induced local lattice distortions: a case study on MgB2