Abstract
AbstractElectronic band structure, together with formation energy of native point defects has been studied for β‐Ag2S superionic material. The density‐functional full‐potential calculations have been carried out for perfect crystal and defect structure. In latter case a 96‐atom supercell has been composed and account of structural relaxation around a vacancy has been taken up to second nearest neighbor. Formation energies of point defects have been obtained and compared. According to comparison, cation vacancies are the dominant intrinsic defects in β‐Ag2S and transition into a state with high ionic conductivity is probably related with their abrupt concentration increase with increasing temperature. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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