Ab initio calculations of the vibrational spectra of 1/1 approximant of i-AlCuFe quasicrystal / Rudenko A. N.,Mazurenko V. G. // PHYSICS OF THE SOLID STATE. - 2008. - V. 50, l. 7. - P. 1326-1332.

ISSN/EISSN:

1063-7834 / нет данных

Type:

Article

Abstract:

The partial and total densities of vibrational states of the 1/1 crystal approximant of the icosahedral i-AlCuFe quasicrystal are calculated using the method of pseudopotentials in the generalized gradient approximation (to describe the electronic states) and the frozen-phonon method (to determine the dynamic matrix). The results obtained agree well with experimental inelastic neutron scattering data, which indicates that the method of calculations is appropriate and could be used to calculate other crystal approximants.

Author keywords:

FUNCTIONAL PERTURBATION-THEORY; PHONON FREQUENCIES; METALLIC PHASE; AL; DYNAMICS; FE; PSEUDOPOTENTIALS; DIFFRACTION

DOI:

10.1134/S1063783408070214

Web of Science ID:

ISI:000257592200021

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JUL
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	FUNCTIONAL PERTURBATION-THEORY; PHONON FREQUENCIES; METALLIC PHASE; AL; DYNAMICS; FE; PSEUDOPOTENTIALS; DIFFRACTION
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	rudenko@dpt.ustu.ru
ResearcherID-Numbers	Rudenko, Alexander/E-2737-2017
Number-of-Cited-References	36
Usage-Count-Since-2013	2
Journal-ISO	Phys. Solid State
Doc-Delivery-Number	325ME