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ab initio calculations were performed for the cubic perovskites Borides XRh3B, (X=Dy, Ho, Er). In this work, we have used the augmented plane-wave plus local orbital method to compute the equilibrium structural parameters and electronic structure of densities of states, as well as for the first time, prediction of the thermo-elastic properties of these crystals are presented. The chemical bonding of these compounds has been investigated by using of topological analyses grounded in the theory of atoms in molecules (AIM). All of the electron density critical points in the unit cell were systematically calculated in order to calculate basins interaction of each atoms and give exact classification of the bonding character.

We argue that tuning the structure of a semiconductor offers abundant scope for use in a number of applications. In this work, by means of comprehensive density functional theory computations, we demonstrated that layered MgIn 2 Se 4 could be a promising candidate for future electronic and optoelectronic technologies. To do this task, we have applied a uniaxial strain in the z -direction. The results show that MgIn 2 Se 4 can support only a - 2.5 % of deformation without losing its dynamical stability. However, we showed that the effect of strain strongly affects the bonding pattern, which tends to increase the bandgap value. Both the charge density and noncovalent interactions were analyzed to understand this behavior. In addition, we saw that the application of non-hydrostatic pressure also enhanced the photocatalytic/optoelectronic performance of the investigated material, offering useful insights into layered MgIn 2 Se 4 for future development in this area., Competing Interests: Conflict of interestThe authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021.)