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Charge Disproportionation in YNiO3 Perovskite: An ab initio Calculation.

✍ Scribed by Xiaoguang Xu; Xing Meng; Chunzhong Wang; Feng Wu; Gang Chen

Publisher
John Wiley and Sons
Year
2004
Weight
53 KB
Volume
35
Category
Article
ISSN
0931-7597

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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