Semiempirical Calculations of the Impurity Level Positions with Respect to the Perfect Crystal Bands

Autor:	Eugene A. Kotomin, Robert A. Evarestov, A. N. Ermoshkin
Rok vydání:	1981
Předmět:	Perfect crystal Impurity Chemistry Cluster (physics) Crystal structure Electronic structure Atomic physics Condensed Matter Physics Polarization (waves) Ground state Electronic Optical and Magnetic Materials Electronic density
Zdroj:	physica status solidi (b). 103:581-587
ISSN:	1521-3951 0370-1972
DOI:	10.1002/pssb.2221030215
Popis:	The semiempirical calculation of the electronic structure of a perfect KCl crystal carried out within the framework of the large unit cell model is compared with those performed using the cluster model. The positions of the ground state one-electron levels of the impurity ions Tl+ and Tl2+ within the gap are also calculated using molecular clusters of different sizes. The procedure which takes into account the crystal lattice polarization produced by a charged impurity is proposed for the calculation of Tl2+ levels. The electronic density distributions and the impurity level positions with respect to the KCl bands are compared for both the defects. [Russian Text Ignored].
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f2ce5ba73942978773c61309d4b82bd3 https://doi.org/10.1002/pssb.2221030215 Zobrazit plný text záznamu Plný text