A systematic theoretical study of electronic structure of rare earth intermetallic LuAl3 has been carried out using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation(GGA) for exchange and correlation potential. The ground state properties such as lattice constant (ao), bulk modulus (B) and pressure derivative of bulk modulus (Bˈ) were evaluated. LuAl3 has the cubic AuCu3 type crystal structure. The electronic properties of this compound have been analyzed quantatively from band structure and DOS. It is clear from band structure that this compound is metallic in nature. The calculated elastic constants infer that this compound is mechanically stable.

1.
I.
Sakamoto
.
G.F.
Chen
,
S.
Ohara
,
H.
Harima
, and
S.
Maruno
:
J. Alloys Comp.
323-324
,
623
(
2001
).
2.
S.J.
Lee
,
J.M.
Park
,
P.C.
Canfield
, and
D.W.
Lynch
, :
Physica Review B
67
,
075104
(
2003
).
3.
K.
Takegahara
,
Physical Review B
78
075117
(
2008
).
4.
J.P.
Perdew
,
K.
Burke
and
M.
Ernzerhop
,
Phys Rev Lett.
77
3865
3868
(
1996
).
5.
F.
Biech
,
J Appl Phy.
9
279
288
(
1938
).
6.
A.
landelli
,
A.
Palenzona
, “Crystal chemistry of compounds”, in
Handbook of the Physics and Chemistry of Rare Earths
, eds
K.A.
Gschneidner
and
L.
Eyring
, Vol
2
North-Holand
(
1984
) pp.
1
53
7.
T.
Charpin
,
A Packadge for Calculating Elastic Tensors of Cubic Phases Using WIEN, F-75242
,
Paris, France
, (
2001
).
8.
P.
Blaha
,
Schwarz
,
G.K.H.
Madsen
,
D.
Kuasnicka
and
J.
Luitz
,
Techn Universit
at
Wien, Austria
, ISBN 3-9501031-1-2 (
2001
).
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