Full-potential LAPW calculation of magnetic Compton profiles of Ni

Citation
T. Baruah et al., Full-potential LAPW calculation of magnetic Compton profiles of Ni, PHYS REV B, 62(24), 2000, pp. 16435-16441
Citations number
40
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
24
Year of publication
2000
Pages
16435 - 16441
Database
ISI
SICI code
0163-1829(200012)62:24<16435:FLCOMC>2.0.ZU;2-W
Abstract
The full-potential linear augmented plane-wave calculation of the magnetic Compton profile is performed for Ni using both the local spin-density appro ximation and the generalized gradient approximation. The difference in the two results is prominent in the momentum range 0 less than or equal toq les s than or equal to2 a.u. with gradient-corrected results closer to the high resolution experiment near q=0 along < 100 > direction. The magnetic momen t is found to increase with the inclusion of the gradient correction in the exchange-correlation potential. The need for convergence of the magnetic m oment with respect to the number of (k) over right arrow points used in the calculation is stressed. The calculated magnetic Compton profiles are comp ared with their experimental counterparts along < 100 >, < 110 >, and < 111 > symmetry directions.