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Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, PR China
b
School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, PR China
Received 16 June 2007; received in revised form 27 August 2007; accepted 27 August 2007
Abstract
The electronic structures and magnetism of the half-Heusler alloys XCrAl (X Fe, Co, Ni) and NiCrZ (Z Al, Ga, In) have been
investigated to search for new candidate half-metallic materials. Here, we predict that NiCrAl, and NiCrGa and NiCrIn are possible halfmetals with an energy gap in the minority spin and a completely spin polarization at the Fermi level. The energy gap can be attributed to
the covalent hybridization between the d states of the Ni and Cr atoms, which leads to the formation of bonding and antibonding peaks
with a gap in between them. Their total magnetic moments are 1mB per unit cell; agree with the SlaterPauling rule. The partial moment
of Cr is largest in NiCrZ alloys and moments of Ni and Al are in antiferromagnetic alignment with Cr. Meanwhile, it is also found that
FeCrAl is a normal ferromagnetic metal with a magnetic moment of 0.25mB per unit cell and CoCrAl is a semi-metal and non-magnetic.
r 2007 Elsevier B.V. All rights reserved.
PACS: 71.20.Be; 71.20.Lp; 75.50.Cc
Keywords: Half-Heusler alloy; Band structure; Half-metallicity
1. Introduction
The rapid development of spintronics [1,2] gets much
attention in recent years. Widely possible applications such
as single spin electron sources and spin injectors have been
envisaged [3,4]. One key ingredient for spintronics is the
source of the spin-polarized charge carriers. An ideal
choice is the half-metallic materials, including half-metallic
ferromagnets (HMFs) and half-metallic antiferromagnets.
All the half-metallic materials have a common character in
their energy bands, they are semiconductor-like in one spin
direction at the Fermi level whereas the other spin is
strongly metallic, which results in a complete (100%) spin
polarization of the conduction electrons at the Fermi level.
The HMFs were rst discovered by theoretical band
Corresponding author. Tel.: +86 10 8264 9247; fax: +86 10 6256 9068.
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201
Table 1
The equilibrium lattice constants, total energy differences DE, calculated total and partial magnetic moments, and band gap, HM gap width together with
spin polarization ratio P for the XCrAl (X Fe, Co, Ni) and NiCrZ (Z Al, Ga, In) alloys
Compound VEN Lattice constant (A) DE (eV) Mt (mB) MX (mB) MY (mB) MZ (mB) Gap width (eV) HM gap (eV) P (%) Physical property
FeCrAl
CoCrAl
NiCrAl
NiCrGa
NiCrIn
17
18
19
19
19
5.57
5.52
5.49
5.51
5.70
0.04
0.002
0.20
0.19
0.30
0.25
0.00
1.00
1.00
1.01
0.3
0.00
0.36
0.26
0.32
0.04
0.00
1.60
1.46
1.54
0.00
0.00
0.24
0.20
0.20
0.45
0.52
0.51
0.02
0.17
0.07
11
100
100
100
Metal
SM
HMF
HMF
HMF
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20
10
FeCrAl
(17)
CoCrAl
(18)
NiCrAl
(19)
NiCrGa
(19)
NiCrIn
(19)
DOS (electrons/eV)
10
0
10
0
20
10
0
20
10
0
-8
-6
-4
-2
0
Energy (eV)
Fig. 1. Total DOS in paramagnetic state for FeCrAl, CoCrAl, NiCrAl, NiCrGa and NiCrIn alloys. The number of valence electrons is shown in the
gure.
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203
Total
FeCrAl
Fe
Cr
Al (p)
Al (s)
-8
-6
-4
-2
0
Energy (eV)
Fig. 2. The total and partial DOS in ferromagnetic state for FeCrAl alloy. Minority states are on negative scale.
10
5
0
-5
-10
3
0
-3
-6
3
0
-3
Total
CoCrAl
Co
Cr
0.8
0.4
0.0
-0.4
-0.8
0.4
0.2
0.0
-0.2
-0.4
Al (p)
Al (s)
-8
-6
-4
-2
Energy (eV)
Fig. 3. The total and partial DOS in ferromagnetic state for CoCrAl alloy. Minority states are on negative scale.
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204
10
5
0
-5
-10
4
0
-4
6
3
0
-3
1.2
0.6
0.0
-0.6
Total
NiCrAl
Ni
Cr
Al(p)
0.4
0.2
0.0
-0.2
-0.4
Al(s)
-8
-6
-4
-2
Energy (eV)
Fig. 4. The total and partial DOS in ferromagnetic state for NiCrAl alloy. Minority states are on negative scale.
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H. Luo et al. / Physica B 403 (2008) 200206
10
5
0
-5
NiCrGa
Total
8
4
0
-4
-8
4
0
-4
1.0
-8
0.5
0.0
-0.5
-1.0
0.5
0.0
-0.5
-1.0
205
Ni
Cr
Ga (p)
Ga (s)
-8
-6
-4
-2
Energy (eV)
Fig. 5. The total and partial DOS in ferromagnetic state for NiCrGa alloy. Minority states are on negative scale.
12
6
0
-6
10
5
0
-5
-10
10
5
0
-5
-10
0.45
0.00
-0.45
1.2
0.6
0.0
-0.6
-1.2
NiCrIn
Total
Ni
Cr
In(p)
In(s)
-8
-6
-4
-2
0
Energy (eV)
Fig. 6. The total and partial DOS in ferromagnetic state for NiCrIn alloy. Minority states are on negative scale.
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