DFT-based ab initio study of band structure of CsH5(PO4)2 crystals

An ab initio DFT-based study of the electronic band structure, density of states, and Mulliken charges of constituent ions of CsH5(PO4)2 crystal has been performed for different unit cell volumes corresponding to the external pressure from the range 2–6 GPa. The crystal reveals a relatively small dispersion of the band energy E(K) and a relatively wide indirect band gap Eg = 7.8 eV. The bulk modulus B and all components of the elastic tensor cijkl are calculated. Results of the electron energy changes of CsH5(PO4)2 upon hydrogen atom displacements agree with the anisotropy of the experimental proton conductivity of the crystal.

► Electronic band structure of CsH5(PO4)2 crystal has been calculated.
► Hydrogen atoms positions of CsH5(PO4)2 published so far have been corrected.
► Degree of electronic states localization can influence the proton conductivity.
► Anisotropies of electron energy changes and proton conductivity are in agreement.