Summary
We discuss some new ideas for improving first-principle muffin-tin orbital-type electronic-structure calculations for complex crystals such as ternary and multinary compounds. The new ideas include construction of generalized muffin-tin orbitals and energy-dependent double MTO basis sets, cellular decomposition based on strongly overlapping atomic spheres and evaluation of matrix elements in the residual interstitial region by extrapolation.
Riassunto
In questo lavoro si discutono alcune nuove idee per migliorare il calcolo da primi principi con il metodo del ≪muffin-tin≫ delle bande di energia di cristalli complessi come i composti ternari e multinari. Tra queste idee vi sonoa) la costruzione di orbitali di tipo ≪muffin-tin≫ generalizzati e di insiemi di funzioni di base contenenti una dipendenza dell'energia,b) l'uso di celle derivanti da sfere atomiche caratterizzate da larghe regioni di sovrapposizione,c) la determinazione degli elementi di matrice nella regione interstiziale tramite estrapolazione.
Резюме
Мы обсуждаем некоторые новые идеи для улучшения вычислений электронной структуры из первых принципов с использованиемMT-орбиталей для сложных кристаллов трехкомпонентных и многокомпонентных соединений. Новые идеи включают: конструирование обобщенныхMT-орбиталей и зависящих от энергии базисных системMT-орбиталей; ячеистое разложение, основанное на сильно перекрывающихся атомных сферах; и оценку матричных элементов в оставшейся области атома внедрения с помощяю экстраполяции.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
Literatur
O. K. Andersen:Phys. Rev. B,12, 3060 (1975).;O. Jepsen, O. K. Andersen andA. R. Mackintosh:Phys. Rev. B,12, 3084 (19750).
A. R. Mackintosh andO. K. Andersen: inElectrons at the Fermi Surface, edited byM. Springford (Cambridge, 1980), p. 149.
O. K. Andersen andR. V. Kasowski:Phys. Rev. B,4, 1064 (1971);R. V. Kasowski andO. K. Andersen:Solid State Commun.,11, 799 (1972);O. K. Andersen andR. G. Wooley:Mol. Phys. 26, 905 (1973);R. V. Kasowski:Phys. Rev. B,14, 3398 (1976).
R. V. Kasowski andE. B. Caruthers:Phys. Rev. B,21, 3200 (1980);R. V. Kasowski, W. Y. Hsu andE. B. Caruthers:J. Chem. Phys.,72, 4896 (1980);R. V. Kasowski:Phys. Rev. B,25, 4189 (1982).
F. Casula andF. Herman:J. Chem. Phys.,78, 858 (1983).
For a recent EMTO study of Pd2Si/Si(111) superlattices, seeF. Herman, F. Casula andR. V. Kasowski:Physica B,117 and118, 837 (1983). For extensive references to earlier LCMTO/EMTO calculations, see ref. (5).
F. Herman andR. V. Kasowski: IBM Internal Report RJ 2658 (October 3, 1979), unpublished;T. Jarlborg andA. J. Freeman:Phys. Lett. A,47, 349 (1979);D. Glotzel, B. Segall andO. K. Andersen:Solid State Commun.,36, 403 (1980).
J. Harris andG. S. Painter:Phys. Rev. B,22, 2614 (1980).
P. O. Lowdin:J. Chem. Phys.,19, 1396 (1951).
F. Casula andF. Herman: IBM Research Report RJ 3558 (July 28, 1982), to be published.
F. Herman, A. R. Williams andK. H. Johnson:J. Chem. Phys.,61, 3508 (1974);F. Herman: inElectrons in Finite and Infinite Structures, edited byP. Phariseau andL. Scheire (New York, N. Y., 1977), p. 382.
Author information
Authors and Affiliations
Additional information
Supported in part by the Office of Naval Research, Contract Number N00014-79-C-0814.
Rights and permissions
About this article
Cite this article
Herman, F., Casula, F. Electronic-structure calculations for complex crystals. Il Nuovo Cimento D 2, 1636–1642 (1983). https://doi.org/10.1007/BF02457844
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02457844