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Simple theoretical estimate of surface energy, bulk modulus, and atomization energy of A I B III C 2 VI compounds
Author(s) -
Neumann H.
Publication year - 1983
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170180517
Subject(s) - chalcopyrite , surface energy , bulk modulus , chemistry , metal , modulus , surface (topology) , covalent bond , energy (signal processing) , atomic physics , simple (philosophy) , thermodynamics , analytical chemistry (journal) , materials science , physics , composite material , copper , geometry , organic chemistry , philosophy , mathematics , epistemology , quantum mechanics
The specific surface energy of the (112) face of the chalcopyrite structure A I B III C 2 VI compounds is calculated accounting for contributions from long‐ranged, metallic forces and short‐ranged, directional covalent forces. From the surface energies the bulk modulus and the atomization energy of all A I B III C 2 VI compounds are evaluated. A comparison with experimental data shows that the trends in these quantities are correctly described whilst their absolute values are overestimated by not more than about 10%.