The Application of ab-initio Linear Combination of Pseudo-Atomic-Orbital Scheme for the Electronic Structure of Lithium Azide LiN3

• Published in: Physica status solidi. B. Basic research Vol. 202; no. 2; pp. 941 - 949
• Main Authors: Gordienko, A. B., Poplavnoi, A. S.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Berlin WILEY-VCH Verlag 01.08.1997; WILEY‐VCH Verlag; Wiley
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/1521-3951(199708)202:2<941::AID-PSSB941>3.0.CO;2-K

The results of total energy, band structure, density of states and charge density calculations for lithium azide using an ab‐initio technique of pseudo‐atomic orbitals are presented. The computations are performed based on the density functional theory within a local density approximation applying the basis of sp3d5 pseudo‐orbitals. The data involved are in good agreement with those of full‐electron Hartree‐Fock calculations. The X‐ray photoelectron spectrum is interpreted in terms of the density of states. The projected density of states and maps of the electron density distribution are used to analyze the characteristics of the chemical bonding.