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We performed, for first time, ab initio calculations for the ReO₂-terminated ReO₃ (001) surface and analyzed systematic trends in the ReO₃, SrZrO₃, BaZrO₃, PbZrO₃ and CaZrO₃ (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO₃, SrZrO₃, BaZrO₃, PbZrO₃ and CaZrO₃ (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO₂-terminated ReO₃ and ZrO₂-terminated SrZrO₃, BaZrO₃, PbZrO₃ and CaZrO₃ (001) surface band gaps at the Γ–Γ point are always reduced in comparison to their bulk band gap values. The Zr–O chemical bond populations in the SrZrO₃, BaZrO₃, PbZrO₃ and CaZrO₃ perovskite bulk are always smaller than those near the ZrO₂-terminated (001) surfaces. In contrast, the Re–O chemical bond population in the ReO₃ bulk (0.212<i>e</i>) is larger than that near the ReO₂-terminated ReO₃ (001) surface (0.170<i>e</i>). Nevertheless, the Re–O chemical bond population between the Re atom located on the ReO₂-terminated ReO₃ (001) surface upper layer and the O atom located on the ReO₂-terminated ReO₃ (001) surface second layer (0.262<i>e</i>) is the largest.