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.
LCAO-LDA calculation of compton profiles in haexagonal BN; Comparison with experiments / A., L., M., R., Causa', M.. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - STAMPA. - 8:(1996), pp. 10425-10434. [10.1088/0953-8984/8/49/031]
LCAO-LDA calculation of compton profiles in haexagonal BN; Comparison with experiments
CAUSA', Mauro
1996
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
