First-principle local-density calculations of the total energy of ions confined within a sphere were performed The results for positive alkali and negative halogen ions are used to test the validity of the compressed-ion model for the cohesion of alkali halides recently proposed by Narayan and Ramaseshan It was found that the model is not realistic since the calculated ionic compression energies are by far too large to account for the observed equilibrium lattice constants and bulk moduli of alkali halides.
On the compressed-ion model of cohesion in alkali halides / Baroni, S.; Baldereschi, A.. - In: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS. - ISSN 0022-3697. - 46:6(1985), pp. 675-679. [10.1016/0022-3697(85)90155-6]
On the compressed-ion model of cohesion in alkali halides
Baroni, S.;
1985-01-01
Abstract
First-principle local-density calculations of the total energy of ions confined within a sphere were performed The results for positive alkali and negative halogen ions are used to test the validity of the compressed-ion model for the cohesion of alkali halides recently proposed by Narayan and Ramaseshan It was found that the model is not realistic since the calculated ionic compression energies are by far too large to account for the observed equilibrium lattice constants and bulk moduli of alkali halides.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
