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The Application of ab‐initio Linear Combination of Pseudo‐Atomic‐Orbital Scheme for the Electronic Structure of Lithium Azide LiN 3
Author(s) -
Gordienko A. B.,
Poplavnoi A. S.
Publication year - 1997
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(199708)202:2<941::aid-pssb941>3.0.co;2-k
Subject(s) - ab initio , atomic orbital , density functional theory , lithium (medication) , charge density , atomic physics , electron density , electronic structure , linear combination of atomic orbitals , chemistry , lithium hydride , basis set , molecular physics , electron , computational chemistry , physics , quantum mechanics , ion , ionic bonding , medicine , organic chemistry , endocrinology
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 sp 3 d 5 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.