LCAO-LDA calculation of Compton profiles in hexagonal BN; comparison with experiments

Abstract : The linear-combination-of-atomic-orbitals self-consistent-field process is used with either Hartree-Fock or Kohn-Sham equations in order to calculate average and directional Compton profiles of hexagonal boron nitride. Basis sets and electron correlation effects are discussed and the results are compared with very recent theoretical and experimental data. The reciprocal form factor along the c-axis is also calculated and analysed.
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Journal of Physics Condensed Matter, 1996, 8 (49), pp.10425-10434. 〈10.1088/0953-8984/8/49/031〉
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https://hal.archives-ouvertes.fr/hal-01610620
Contributeur : Sylvie Blanc <>
Soumis le : mercredi 4 octobre 2017 - 19:07:48
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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A. Lichanot, Michel Rérat, M. Causà. LCAO-LDA calculation of Compton profiles in hexagonal BN; comparison with experiments. Journal of Physics Condensed Matter, 1996, 8 (49), pp.10425-10434. 〈10.1088/0953-8984/8/49/031〉. 〈hal-01610620〉

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