Elastic properties in BeO. An ab initio Hartree-Fock calculation

Abstract : The elastic constants of beryllium oxide are calculated at an ab initio all-electron Hartree-Fock level using an extended basis set. The addition of polarization functions to the oxygen basis set was necessary to obtain reasonable agreement with experiment in the case of the wurtzite structure while the influence of these functions is much smaller for the hypothetical zincblende structure. Comparison of the calculated and experimental elastic constants tensor shows satisfactory agreement for the diagonal components, but the discrepancy may be as large as 35% for the off-diagonal terms. © 1993.
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Chemical Physics Letters, 1993, 211 (2-3), pp.249-254. 〈10.1016/0009-2614(93)85193-R〉
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A. Lichanot, Michel Rérat. Elastic properties in BeO. An ab initio Hartree-Fock calculation. Chemical Physics Letters, 1993, 211 (2-3), pp.249-254. 〈10.1016/0009-2614(93)85193-R〉. 〈hal-01610627〉

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