| Conţinutul numărului revistei |
| Articolul precedent |
| Articolul urmator |
 |
 47 0 |
 SM ISO690:2012CHIBOTARU, Liviu, GORINCHOY, Natalia, SOLONENKO, A., SHLYAPNIKOV, V., CIMPOESU, Fanica. On the simple determination of the self-consistent atomic charges and madelung potentials in ionic crystals. In: Chemical Physics Letters, 1997, vol. 274, pp. 341-344. ISSN 0009-2614. DOI: https://doi.org/10.1016/S0009-2614(97)00688-X |
| EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
  Chemical Physics Letters |
||||||
| Volumul 274 / 1997 / ISSN 0009-2614 /ISSNe 1873-4448 | ||||||
|
||||||
| DOI:https://doi.org/10.1016/S0009-2614(97)00688-X | ||||||
| Pag. 341-344 | ||||||
|
||||||
 Descarcă PDF |
||||||
| Rezumat | ||||||
A simple method for the self-consistent calculation of the atomic charges and Madelung potentials in ionic crystals is suggested. The method is based on electronegativity equalization and permits the obtaining of good charge distributions. Test calculations are carried out for a number of structures like cubic perovskites, high-Tc copper oxides and mixed valence crystals. |
||||||
| Cuvinte-cheie Symmetry Breaking, Dithianon, Potential Energy Surfaces |
||||||
|
|
|
|
