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Surface states in ionic crystals: Calculations for CsBr
Author(s) -
Bertoni C. M.,
Calandra C.
Publication year - 1972
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.2220500213
Subject(s) - ionic bonding , band gap , surface (topology) , surface states , electron , electronic band structure , condensed matter physics , ionic crystal , insulator (electricity) , materials science , atomic physics , molecular physics , chemistry , ion , physics , quantum mechanics , geometry , mathematics , optoelectronics
The Green's function approach has been applied to surface electron states together with a realistic model of bulk band structure of ionic crystals for the calculation of surface energy band structure of the (110) face of simple cubic CsBr. The results, which supply the first accurate test of the method, are in agreement both with the main trend of the experimental data for ionic crystals and with previous theoretical evaluations. Two main bands appear lying almost entirely inside the bulk band gap, the upper band has a metal‐like behaviour and the lower one is insulator‐like. This picture is confirmed also by the sketch of the electron density of states. It turns out from the calculation that the Green's function method is especially suitable for the description of electron states of not‐reconstructed surfaces.