Intermediate range order and bonding character in disordered network- forming systems

Journal of the American Chemical Society

Volumn 121, Issue 12, 1999, Pages 2943-2944

  Massobrio, Carlo ^a   Pasquarello, Alfredo ^b,c   Car, Roberto ^b,c  

^a INSTITUT DE PHYSIQUE ET CHIMIE DES MATÉRIAUX DE STRASBOURG   (France)

^b INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

^c UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

GERMANIUM; SELENIUM;

ARTICLE; DIFFRACTION; ELECTRONICS; ENERGY; LIQUID; MOLECULAR DYNAMICS; NEUTRON;

EID: 0033620374     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9808447     Document Type: Article

References (23)

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14. 2. This difference should be attributed to (i) a nonselfconsistent treatment of the electronic structure, and (ii) the use of a minimal basis set. These approximations may give the Ge-Se bond a different ionic character compared to a converged LDA calculation.
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