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Study of electronic and magnetic properties in 4f electron based cubic EuAlO3: a firstprinciples calculation
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2015 Phys. Scr. 90 065803
(http://iopscience.iop.org/1402-4896/90/6/065803)
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IP Address: 132.174.254.159
This content was downloaded on 22/05/2015 at 10:47
Physica Scripta
doi:10.1088/0031-8949/90/6/065803
E-mail: sndp.chettri@gmail.com
Received 5 December 2014, revised 13 March 2015
Accepted for publication 16 April 2015
Published 21 May 2015
Abstract
The electronic and magnetic properties of EuAlO3 are calculated by rst-principles full-potential
linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT).
The exchange and correlation potential is treated with different approximations: mBJ and
GGA + U. Coulomb repulsion (U) has been calculated using super-cell calculations for EuAlO3.
The GGA + U calculations reveal an indirect band gap of 4.6 eV for EuAlO3 in the spin down
channel supporting the half metallic (HM) nature of the system. An effective integral magnetic
moment also supported the HM nature of EuAlO3.
Keywords: DFT, DOS, Coulomb repulsion (U), magnetic moment, band structures
(Some gures may appear in colour only in the online journal)
Introduction
Printed in the UK
Sandeep et al
Computational method
Rare earth aluminate (RAlO3) crystallizes in cubic structure
[1, 13] having space group Pbnm, where one R atom takes the
atomic position (0.0064, 0.0326, 0.25) and the metal atoms
located at (0.5, 0, 0), while the O atoms are located at the
positions of (0.0856, 0.4769, 0.25) and (0.2878, 0.2904,
0.0399).
EuAlO3 is among the rare earth aluminate oxide with 4
independent and 20 total atoms in its unit cell. The crystal
structure as generated using XCrysDen is shown in gure 1
[35]. The position coordinates of the remaining atoms in the
unit cell are determined by symmetry operations associated
with Pbnm space group. We performed the computation using
both mBJ as well as GGA + U for the exchange correlation
potential within the full potential linear augmented plane
wave (FP-LAPW) method as implemented in WIEN2k code
[22]. For each calculation, the energy convergence criteria
were set to be 0.0001Ry and charge 0.0001e. The self-consistent potentials were calculated on a 20 20 27 k-mesh in
the Brillouin zone, which corresponds to 5657 k points in the
irreducible Brillouin zone. The multipole expansion of wave
function as well as electron density along with the potential
inside the mufn tin (MT) spheres was cut at l = 10. Non
spherical contributions to the charge density and potential
within the MT spheres were considered up to lmax = 28. The
plane wave cut-off parameter was RMT x Kmax = 7 (Where
Kmax is the maximum value of the wave vector K = k + G RMT
is the smallest MT radius). In the interstitial region the charge
density and the potential were expanded as a Fourier series
BR
V xmBJ
, (r ) = cV x , (r ) + (3c 2)
5
6
t (r )
(r )
(i)
In Eq (i) (r ) = N0 i .
t (r ) =
1 i=1
N0
2
t (r )
(r )
2
(r ) 3
d r
(r )
here Vcell is the unit cell volume, and are two free
parameters whose values are = 0.012 and = 1.023 bohr1 /2
according to a t to experimental results [36]. Improved band
gap results were the most prominent ndings within mBJ
results for semiconductors as well as half metallic alloys
[31, 32]. Topological half Heusler have also been reported
recently with improved band gap results within mBJ
studies [28].
2
Sandeep et al
Table 1. Calculated equilibrium lattice parameters, volume, bulk modulus and pressure derivative of bulk modulus.
Lattice parameter ()
a
b
c
Volume
Calculated
Experimental [1]
5.37
5.37
7.59
5.27
5.29
7.46
Bulk Modulus
Pressure
(a.u. )
(GPa)
1478.888
173.354
4.171
H = t< ij >, ci c j + U ni ni
ci ci
ci ci
where, ni =
creates (annihilates) an
and ni =
electron on site i with spin = or . A nearest neighbour
is denoted by i, j. U is the onsite Coulomb repulsion
between two electrons on the same site. The hybridization
between nearest neighbour orbitals denoted by t, allowing the
particles to hop to adjacent sites. The on-site energies are
taken to be zero. Considering the atoms are embedded in a
polarizable surrounding, U is the energy required to move an
electron from one atom to another, far away, in that case. U is
equal to the difference of ionization potential (EI) and electron
afnity (EA) of the solid. Removing an electron from a site
will polarize its surroundings thereby lowering the ground
state energy of the (N 1) electron system [33, 42]
Thus,
E I = E N 1 E N E A = E N E N + 1;
) (
Density of states
U = E N 1 E N E N E N +1
Sandeep et al
Figure 3. Total and partial DOS plots for (a) Total EuAlO3 and Eu-4f (b) O-2s and O-2p (c) Eu-5p and 4f (d) Eu-4f and O-2p with mBJ
potential.
Sandeep et al
Figure 4. Total and partial DOS plots for (a) Total EuAlO3 and Eu-4f (b) O-2s and O-2p (c) Eu-5p and 4f (d) Eu-4f and O-2p with GGA + U
potential.
Figure 5. Band structures of EuAlO3 in spin-up, total DOS and spin-down channel in mBJ.
Sandeep et al
Figure 6. Band structures of EuAlO3 in spin-up, total DOS and spin-down channel in GGA + U.
Figure 7. Electron density of EuAlO3 (a) mBJ approximation and (b) GGA + U approximation.
mBJ (B)
GGA + U (B)
5.90
0.00
0.02
0.14
24.00
6.21
0.00
0.10
0.34
24.00
Electron density
The electron density plot showed that EuO presented an
ionic character with a weak covalence nature due to the weak
interaction between the Eu (f) and the O (p) orbitals
(gures 7(a)(b)). It is evident that the inclusion of Coulomb
energy has effectively captured the small hybridization
6
Sandeep et al
Conclusions
In this work, we have calculated the mBJ potential based
electronic structure within density functional theory in which
the energy gap was found to be of the order of 4.1 eV in the
spin-down channel. In order to study a correct picture of the
4f electrons, we have studied the GGA + U based electronic
structures. We have also studied EuAlO3 using GGA + U
potential in order to explore the half-metallic behaviour of the
system. The Coulomb energy (U) was calculated for Eu in
EuAlO3 and was found to be 0.67Ry. Further, the GGA + U
based study showed that EuAlO3 has an energy gap of 4.6 eV
in the spin-down channel and were supportive towards the
half-metallic nature of the compound. The nature of the
electronic structure results were found to be different in mBJ
and GGA + U approximations. It also showed the importance
of treating 4f state electrons using GGA + U based approximation over mBJ approximation for correlated systems
Acknowledgments
SD acknowledges the Research Grant from DST, New Delhi
India, DPR a research fellowship from Beijing Computational
Science Research Center (Beijing, China). AS acknowledges
fellowship and RKT a research grant from UGC (New Delhi,
India).
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