Lattice relaxation effect on the electronic structure of helium solutions in calcium fluoride crystals / Ryzhkov MV,Nekrasov KA,Kupryazhkin AY // JOURNAL OF STRUCTURAL CHEMISTRY. - 2001. - V. 42, l. 5. - P. 711-716.

ISSN/EISSN:

0022-4766 / нет данных

Type:

Article

Abstract:

The discrete variation (DV) and molecular static methods are used to study the effects of atomic displacements near the anion vacancies and He impurity centers in the interstitial and vacancy positions on the electronic structure of CaF2. Lattice ion displacements near the helium atom were estimated at less than or equal to1\% lattice constant in the former case and less than or equal to4\% in the latter. This leads to decreased splitting between the occupied and vacant impurity levels in the presence of isolated defects and to increased splitting for interacting defects. Effective charges are less sensitive to lattice relaxation than the electronic energy spectrum, except the case of high defect concentration.

Author keywords:

IONS

DOI:

10.1023/A:1017900929236

Web of Science ID:

ISI:000174566300002

Соавторы в МНС:

Другие поля

Поле	Значение
Month	SEP-OCT
Publisher	CONSULTANTS BUREAU
Address	233 SPRING ST, NEW YORK, NY 10013 USA
Language	English
Keywords-Plus	IONS
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Inorganic \& Nuclear; Chemistry, Physical
Number-of-Cited-References	15
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	23
Journal-ISO	J. Struct. Chem.
Doc-Delivery-Number	534CD