Band Structure of Sodium and Lithium Azides

Abstract

153LiN,, a-, P-NaN, band structure is determined by means of pseudopotential technique on the basis of localized Slater orbitals decomposed along plane waves. The nature of the complex bands and the effect of phase transition on the electron energy spectrum in NaN, are discussed. Density of states data calculated by means of energy band interpolation by Fourier symmetrized series are compared with those on photoelectron spectra of azide salts. The peculiarities of both optical and photoemission NaN, spectra are interpreted in terms of band-band electron transitions. MeTOAOM nCeBAOIIOTeHqAaJIa B 6asuce pa3JIOXeHHbIX IIO IIJIOCKAM BOJIHaM JIOKaJIU30BaHHbIX CJI3fi-TepOBCKAX op6u~aneii npOBeAeH0 BbIYACJIeHUe 30HHOfi CTPYKTYPbI LiN,, CL-, P-NaN,. 06CyXAaeTCX HaTpAX. BbI' IACJIeHHaX IIO MeTony AHTepIIOJIApOBaHAX 3HePTeTASeCKAX 3 0 H CAMMeTPM30BaHHbIMA PXAaMA Qypbe IIJIOTHOCTb COCTOXHAfi CpaBHABaeTCR C AMeIO~AMUCX B JIUTepaType @OT03JIeKTPOH-HbIMU CIIeKTpaMA a3UAHbIX COJIefi. OCO6CHHOCTA OIITAYBCKUX U I$OT03MACCAOHHbIX CIIeKTpOB a3AAa HaTPAX AHTepIIpeTApyIOTCX B TepMUHaX 30Ha-30HHbIX 3JIeKTPOHHbIX IIepeXOnOB. npupona C B X~O K SOH A BnmHue @a30~0ro nepexona Ha 3~e p r e~~~e c~~f i cneKTp ~J I~K T P O H O B B a s u~e ') Krasnaya 6, SU-650 043 Kemerovo, USSR.

Phase transitions of cesium azide at pressures up to 30 GPa studied using in situ Raman spectroscopy

“…This practical aspect causes considerable interest in the electronic structure and optical properties of metal azides in order to understand the decomposition mechanism. [2][3][4][5][6][7][8][9] Furthermore, metallic azides are of interest as model systems for studying the main regularities of fast chemical reactions in solids with complex chemical bonding. 1 Alkali azides possessing a linear molecular anion, N À 3 , provide a new challenge for calculations of crystal structure, lattice dynamics, and electronic structure, representing the next-level model of ionic compounds beyond the extensively studied (as model systems) alkali halides.…”

Electronic Structure of Metal Azides

“…It appears to be the case on the basis of band theory. Until recently there were few papers concerning this problem [5] where sodium and lithium azides are studied by the model pseudopotential technique and an ab-initio calculation for LiN3 is made [S] as well. Because of the small number of compounds investigated and different methods of calculation (multi-parameter model approach [5] and Hartree-Fock method [S]) it is not possible to reveal the general regularities in the electronic structure and it is this problem that is solved in the present paper based on a unified computing technique for MeN3, where Me = Na, K, Rb, Sc, Ag, T1.…”