Summary
The effects of the changes insp-d fractional occupancies and of the charge transfer at the transition metals surfaces are discussed by using a tight-binding description of the electron state. A method is proposed which leads to an iterative procedure for modifying the intra-atomic parameters in such a way as to get consistency with the electronic configuration obtained for the surface and for the first sublayers. The main features of the method are illustrated by presenting detailed results of the calculation of the electronic structure of the (001) surface of paramagnetic iron. The role of self-consistency in this case and for other metals is discussed.
Riassunto
Facendo uso di una descrizione a legami forti degli stati elettronici, si discute l'effetto del cambiamento dell'occupazione delle bandesp-d e quello del trasferimento di carica alle superficie dei metalli di transizione. Si propone un metodo, che, tramite una procedura iterativa per modificare i parametri intra-atomici, consente di ottenere consistenza tra la configurazione elettronica in superficie e nei primi sottostrati e i parametri di ingresso del calcolo. Le principali caratteristiche del metodo sono illustrate presentando i risultati del calcolo della struttura elettronica di superficie per la faccia (001) del ferro paramagnetico. Si discute l'importanza dell'autoconsistenza in questo caso e per altri metalli.
Резюме
Обсуждаются эффекты изменений вsp-d относительных заселенностях и перенос заряда на поверхностях переходных металлов, используя описание сильной связи для электронных состояний. Предлагается метод, который приводит к итерационной процедуре для модификации внутриатомных параметров, таким образом, чтобы получить соответствие с электронной конфигурацией, вычисленной для поверхности и первых подслоев. Основные особенности этого метода иллюстрируются на примере вычисления электронной структуры поверхности (001) парамагнитного железа. Обсуждается роль самосогласованности в этом случае и для других металлов.
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The calculation of ref. (5) is actually for a thick film of ferromagnetic iron. However, as shown in ref. (6)F. Manghi, O. Bisi, C. M. Bertoni andC. Calandra: to be published, the same results are obtained for the magnetic moments from our calculation by using a rigid-band model.
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Bisi, O., Calandra, C. Role of the self-consistency in the evaluation of the electronic structure of transition metal surfaces. Nuovo Cim B 38, 81–95 (1977). https://doi.org/10.1007/BF02726213
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DOI: https://doi.org/10.1007/BF02726213