First-ever experimental Compton profile of Laves phase ZrFe2, using indigenous 20 Ci 137Cs Compton spectrometer, is presented. To analyze the experimental electron momentum density, we have deduced the theoretical Compton profiles using density functional theory (DFT) and hybridization of DFT and Hartree-Fock scheme within linear combination of atomic orbitals (LCAO) method. The energy bands and density of states are also calculated using LCAO prescription. The theoretical profile based on local density approximation gives a better agreement with the experimental profile than other reported schemes. The present investigations validate the inclusion of correlation potential of Perdew-Zunger in predicting the electronic properties of ZrFe2.
REFERENCES
1.
M. J.
Cooper
, P. E.
Mijnarends
, N.
Shiotani
, N.
Sakai
and A.
Bansil
, X-ray Compton Scattering
, New York
: Oxford Science Publications
, 2004
.2.
I. G.
Kaplan
, B.
Barbiellini
and A.
Bansil
, Phys. Rev. B
68
, 235104-1
–235104-7
(2003
).3.
J. H.
Kim
, M. H.
Lee
, B. K.
Choi
and Y. H.
Jeong
, J. Nuclear Mater.
362
, 36
–45
(2007
).4.
B. M.
Klein
, W. E.
Pickeet
, D. A.
Papaconstantopoulos
and L. L.
Boyer
, Phys. Rev. B
27
, 6721
–6731
(1983
).5.
S.
Hong
and C. L.
Fu
, Phys. Rev. B
66
, 094109-1
–094109-6
(2002
).6.
B. L.
Ahuja
, M.
Sharma
and S.
Mathur
, Nucl. Instrum. Meths. B
244
, 419
–426
(2006
).7.
D. N.
Timms
, Compton scattering studies of spin and momentum densities
. Ph.D. Thesis, University of Warwick
, UK
(unpublished), 1989
.8.
F.
Biggs
, L. B.
Mendelsohn
and J. B.
Mann
, At. Data Nucl. Data Tables
16
, 201
–308
(1975
).9.
R.
Dovesi
, V. R.
Saunders
, C.
Roetti
, R.
Orlando
, C. M.
Zicovich-Wilson
, F.
Pascale
, B.
Civalleri
, K.
Doll
, N. M.
Harrison
, I. J.
Bush
, Ph.
D’Arco
and M.
Llunell
, CRYSTAL09 User’s Manual
, Torino
: University of Torino
, 2009
.10.
J. P.
Perdew
and A.
Zunger
, Phys. Rev. B
23
, 5048
–5079
(1981
).11.
A. D.
Becke
, J. Chem. Phys.
98
, 5648
–5652
(1993
).12.
H.
Yamada
and M.
Shimizu
, J. Phys. F: Met. Phys.
16
, 039
–1050
(1986
).
This content is only available via PDF.
© 2016 Author(s).
2016
Author(s)
You do not currently have access to this content.