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A Calculation of Vacancy Formation Energies in Strontium Oxide
Author(s) -
Richardson D. D.
Publication year - 1981
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221060125
Subject(s) - vacancy defect , ion , strontium , anharmonicity , relaxation (psychology) , strontium oxide , oxide , standard enthalpy of formation , materials science , chemical physics , chemistry , computational chemistry , physics , condensed matter physics , crystallography , metallurgy , psychology , social psychology , organic chemistry
A calculation of cation and anion vacancy formation energies in SrO is given after assessing three pair potentials, available in the literature, for their suitability. The calculation is done by a Born model including anharmonic potential effects and allows explicit relaxation of host ions about the defect. The vacancy formation energies are used to estimate a Schottky energy for SrO and this is compared with other available data on SrO and also several similarities of the present result with those of MgO found elsewhere are noted.