Hartree-Fock cluster investigations of electronic structure and nuclear quadrupole interaction in the superionic conductor Li3N期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Hartree-Fock cluster investigations of electronic structure and nuclear quadrupole interaction in the superionic conductor Li3N

Authors:	P. C. Kelires K. C. Mishra T. P. Das

Affiliation:	(1) Department of Physics, State University of New York at Albany, 12222 Albany, N.Y., USA

Abstract:	The nuclear quadrupole interactions for⁷Li and¹⁴N nuclei are studied for lithium nitride crystal using the Hartree-Fock cluster procedure to obtain the electronic structure. The influence of the Madelung potential due to the ions outside the cluster was incorporated in a first-principle manner. Our results for the quadrupole coupling constants will be compared with experimental data and the results of a recent band calculation.

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