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Semi‐Empirical Pseudopotential Calculation for the Electronic Structure of Polymeric Sulfur Nitride
Author(s) -
Chelikowsky J. R.,
Schlüter M.,
Cohen M. L.
Publication year - 1977
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/pssb.2220820141
Subject(s) - pseudopotential , density of states , condensed matter physics , charge density , valence (chemistry) , electronic structure , nitride , fermi level , density functional theory , materials science , local density approximation , surface states , electronic band structure , phonon , atomic physics , chemistry , molecular physics , electron , physics , computational chemistry , surface (topology) , quantum mechanics , nanotechnology , layer (electronics) , geometry , mathematics
A three‐dimensional band structure calculation is performed for polymeric sulfur nitride. Using the semi‐empirical pseudopotential method, we calculate the electronic density of states with and without pressure, the optical spectrum, the valence charge density, and the Fermi surface. The bonding properties of (SN) x are explored via an analysis of the valence charge density as a function of energy and by means of an angular momentum projection of the electronic density of states. The shape of the Fermi surface is investigated. Estimates for the electron‐phonon coupling constant, λ, are given, and the increase of T c with pressure is discussed.