Chemical bonding in lead oxide phosphate Pb10(PO4)6O and in supposed superconductor Pb9Cu(PO4)6O

Abstract

The electronic band structure and features of the charge density distribution in lead oxide phosphate Pb10(PO4)6O and the copper-doped compound Pb9Cu(PO4)6O have been studied by the density functional theory. Despite the differences in chemical compositions and crystal structures, the type of chemical bonding in the Pb10(PO4)6O and Pb9Cu(PO4)6O compounds was found to be similar to the type of chemical bonding that we previously revealed in high-temperature superconductors and in parent compounds for their production—monoclinic α-Bi2O3 and orthorhombic La2CuO4. Although the lack of experimental data on the electronic band structure and physical properties of the Pb10(PO4)6O and Pb10−xCux(PO4)6O compounds does not currently allow us to conclude that superconductivity could exist at room temperature and atmospheric pressure in the Pb10−xCux(PO4)6O compound, further studies of the properties of lead oxide phosphate and other minerals of the apatite supergroup might be useful for identifying new types of promising materials for the production of high-temperature superconductors.