Journal of Magnetism and Magnetic Materials 448 (2018) 186–191

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Journal of Magnetism and Magnetic Materials

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Research articles

Magnetic behavior study of samarium nitride using density functional

theory
Narayan N. Som a, Venu H. Mankad b, Shweta D. Dabhi b, Anjali Patel a, Prafulla K. Jha a,⇑
a
Department of Physics, Faculty of Science, The M. S. University of Baroda, Vadodara 390002, India
b
Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001, India

a r t i c l e i n f o a b s t r a c t

Article history: In this work, the state-of-art density functional theory is employed to study the structural, electronic and
Available online 5 October 2017 magnetic properties of samarium nitride (SmN). We have performed calculation for both ferromagnetic
and antiferromagnetic states in rock-salt phase. The calculated results of optimized lattice parameter and
Keywords: magnetic moment agree well with the available experimental and theoretical values. From energy band
Density functional theory diagram and electronic density of states, we observe a half-metallic behaviour in FM phase of rock salt
Samarium nitride SmN in while metallicity in AFM I and AFM III phases. We present and discuss our current understanding
Electronic band structure
of the possible half-metallicity together with the magnetic ordering in SmN. The calculated phonon dis-
Magnetic
Phonons
persion curves shows dynamical stability of the considered structures. The phonon density of states and
Superconductivity Eliashberg functional have also been analysed to understand the superconductivity in SmN.
Ó 2017 Elsevier B.V. All rights reserved.

1. Introduction
The rare-earth nitrides (RENs) are a fascinating group of mate-
rials combining theoretical and experimental challenges with the
promise of extensive technological applications [1–20]. As the field
of spintronic develops and the potential of harnessing electron spin
in electronics approaches realisation, there is a growing need for
materials that show a strong coupling between their magnetic
and electronic properties [21–23]. The rare-earth elements com-
prising the series with atomic number 58–71 across which the 4f
shell is filled, have been of particular interest for nearly a century.
Trivalent state among the rare earth compounds is commonly
observed.
Members of the rare earth nitride series show a range of elec-
tronic and magnetic properties that would be advantageous to
the development of spintronic devices. For pnictides it is seen that
the series vary from being ferromagnetic semiconductors to half
metals or completely metallic in nature. Applications derived from
exchange splitting of the bands have recently been demonstrated
in EuO, where it acts as an efficient electron spin filter [24]. The
exchange splitting of the conduction bands in some of the rare
earths is of a similar size to that of EuO, and Ref. [25] has pointed
out that the splitting of the valence bands as well as the conduction
⇑ Corresponding author.
E-mail addresses: venumankad@gmail.com (V.H. Mankad),
msubaroda.ac.in (P.K. Jha).
bands may make the RENs even more suitable to spin filter device
applications. The rare-earth metals, also known as the lanthanides,
are a group of metals unified by the progressive filling of their
tightly bound 4f shell. Electrons in the 4f level are the origin of
the magnetic properties, but do not participate directly in the
bonding or transport in rare earth compounds; an interesting state
of affairs. A surge of interest in the rare-earth pnictides (group 15
elements) and chalcogenides (group 16 elements) during the
19600 s and 700 s was driven by the prospect of ferromagnetic semi-
conductors [26]. These compounds allowed a large expanse of
parameter space to be studied. The effect of the 4f level could be
investigated by substituting one RE for another. NaCl rock salt
(RS) structure is the most favoured phase in vast majority of these
rare earth compounds [27]. However, research into the bulk elec-
tronic and magnetic properties of the RENs was hampered by dif-
ficulties in the preparation of stoichiometric and oxygen free
samples [28]. Due to this problem in synthetic techniques, the sto-
ichiometric study for rare earth compounds was partially known.
Confusion and conflicting results remained over the fundamental
magnetic and electrical properties [29–30]. The last fifteen years
has seen a renewal of interest in these materials for three reasons
[4–5]. Firstly, contaminant free sample fabrication methods have
been developed, making it possible to obtain relatively clear stoi-
chiometric samples. Advances in theory and improvements in band
structure calculations have predicted a range of interesting proper-
ties in these materials [4,5,31–36]. With the theoretical and exper-
pk.jha-phy@ imental investigations achieving maturity, it has led to the

https://doi.org/10.1016/j.jmmm.2017.10.019
0304-8853/Ó 2017 Elsevier B.V. All rights reserved.
 N.N. Som et al. / Journal of Magnetism and Magnetic Materials 448 (2018) 186–191 187

prospect of REN devices, the third and important reason for the
renewed interest in these materials.
Among the Samarium (Sm) pnictide series, SmN which has wide
application in spintronic is uniquely known for its disappearing
small ferromagnetism [21]. SmN is ferromagnetic with a Curie
temperature of about 30 K [36–38]. With a 4 f 5 configuration,
Sm3+ has spin and orbital moments that are expected to nearly
cancel resulting in a very small moment per ion [34]. This has been
observed in polycrystalline films of SmN on silicon. While near
vanishing magnetic moments have been reported in Sm3+ com-
pounds, this is the only semiconducting compound known to show
this behaviour. In light of the discrepancies between theory and
experiment in GdN, and the limited experimental and theoretical
work done on SmN [33], there is a clear need to make samples of
high crystalline quality and low impurity densities. This will lead
to a better understanding of the intrinsic properties of these mate-
rials which can then guide the theory, and perhaps lead to the
incorporation of these materials in spintronic devices.
The RE pnictides have a broad range of behaviour from metallic
or semi metallic to semiconducting [34]. Therefore, they have been
extensively studied to understand their various properties includ-
ing magnetic ordering properties. Svane et al. [41] studied the elec-
tronic properties of samarium mono pnictides from the group of
light rare-earth compounds. Petit et al. [42] studied rare earth
mono pnictides using first principles. Currently, the heavy rare
earth nitrides have also received great attraction due to their inter-
esting and complex properties largely arising from the interaction
between 4f, 6s and 5d electrons [43–44]. SmN has been reported to
be an antiferromagnetic having the Néel temperature TN of around
15 K [45–46]. A semimetallic behaviour of SmN was initially
reported [47] followed by a study reporting semiconducting beha-
viour with a band gap of 0.7 eV [28]. Preston et al. [37] confirmed
experimentally that in the studied temperature range (T  150 K)
SmN shows SmN is semiconducting in nature.
In the present work, we report the electronic and magnetic
properties along with dynamical stability validation of ferromag-
netic and anti-ferromagnetic phases of rare-earth compound
samarium nitride. We also present the electron–phonon coupling
and Eliashberg function for the first time in FM phase of SmN.
The manuscript is organised as follows. In Section 2, we present
the computational details for the magnetic and electronic proper-
ties of SmN. The main results are presented in Section 3, both for
SmN-FM and AFM phases and we summarize the main findings
of the paper in Section 4.
2. Computational details
All calculations were performed using first principle calcula-
tions based on Density Functional Theory (DFT) within the plane
wave pseudopotentials as implemented in Quantum Espresso code
[48]. The exchange correlation interaction was treated within the
generalized gradient approximation given by Perdew-Burke-
Ernzerhof (PBE) [49]. An energy wave function cut off of 100 Ry
and 60 Ry was used for FM and both antiferromagnetic phase
AFM I and AFM III respectively. The reciprocal space was sampled
by a grid of 12  12  12 for FM, 9  9  9 for AFM I and 6  12 
12 for AFM III phases. Brillouin zone integration was performed
using Monkhorst-Pack convergence analysis [50]. The energy con-
vergence value between two consecutive steps was chosen as 104
eV and maximum Hellmann-Feynman force acting on each atom
was less than 0.001 eV/Å to achieve a good convergence. Phonon
calculations are performed by using Quasi-harmonic approxima-
tions using density functional perturbation theory for FM phase.
3. Results and discussion
At a first step the structural optimization of samarium nitride in
NaCl structure for FM and AFM phases has been performed under
the minimum condition of total energy and the force acting on
atoms. Fig. 1 shows the structural arrangement of spin moments
in ferromagnetic and antiferromagnetic (AFM I and AFM III) phases
respectively. The calculated lattice parameters and magnetic
moment together with the available experimental and other theo-
retical data are presented in table I. The table I reveals that calcu-
lated value of lattice constant (5.15 Å) in rock salt SmN for FM
phase is in good agreement with experimental and other theoret-
ical values [34,36,41,51–52]. Since magnetic moment in SmN is
most debated we now discuss our results on magnetic moment
in FM phase and its comparison with other reported experimental
and theoretical studies. It is to be noted that FM half-metallic
ground state in the present calculation is obtained using GSGA
approach by considering polarized band induced by Sm(4f)-N(2p)
hybridization. However in the case of AFM, magnetic moments

Fig. 1. Ball-Model for the magnetic structure of SmN. (a) Blue colour shows Sm atoms (magnetic moments) representing Ferromagnetic SmN (b) Blue/Red colour represents
Sm1/Sm2 atoms (magnetic moments) representing Anti-ferromagnetic-I configuration for SmN. (c) Blue/Red colour represents Sm1/Sm2 atoms (magnetic moments)
representing Anti-ferromagnetic –III configuration for SmN. Small Yellow balls represent the N atoms in all (a, b and c) configurations. (For interpretation of the references to
colour in this figure legend, the reader is referred to the web version of this article.)
188 N.N. Som et al. / Journal of Magnetism and Magnetic Materials 448 (2018) 186–191

Table 1 are assigned in such a way that they nearly cancels each other.
Lattice constant (Å) and magnetic moment for SmN in Ferromagnetic and Anti Furthermore, the spin-orbit coupling and orbital polarization are
Ferromagnetic phases along with available experimental and theoretical data.
important the particularly for the magnetic properties [39]. We
Lattice parameter (Å) Magnetic moment (lB) present magnetic moment data in Table 1 together with the avail-
FM phase able other experimental and theoretical data. There is no direct evi-
5.161 (Present) 5.00 (Present*) dence of high magnetic moment in the case of SmN. McNulty et al.
4.86a, 5.10b, 5.00c, 4.98d, 5.04e, 5.04f, 5.07 g 5.00b,c,e,h, 3.0i, 2.0i [40] through calculation based on X-ray magnetic circular dichro-
AFM – I phase ism (XMCD) experiment found that the Sm spin moment is pinned
5.12 0.03 at the SmN/GdN interface to its maximum value of 5 mB. In addi-
AFM – III phase tion, the calculated ferromagnetic ground state moment of 4.9 mB
10.2 0.39 obtained by Larson et al. [33] has also been claimed close to exper-
AFM – II phase imental value by McNulty et al. [21]. The energy difference
5.04e 0.02e between the FM and AFM I is 0.223 Ry while for FM and AFM III
5.035h
it is 0.232 Ry indicating FM to be more stable. Using GGSA with
a
Ref. [51]; LDA. spin polarization in present calculation is not a serious drawback
b
Ref. [33]; LSDA. in comparison to the most sophisticated LDA + U, SIC or GW as
c
Ref. [34,41]; SIC-LSD.
d these sophisticated methods depend on adjustable parameters in
Ref. [23]; LSDA + U.
e
Ref. [52]; LSDA + U & LSDA + U + SO. some form and therefore generality and predictability can be ques-
f
Ref. [3]; Experimental. tioned [39]. In addition GSGA with spin polarization gives better
g
Ref. [37]; Experimental. result as compared to this method [39]. Fig. 2 presents the elec-
h
Ref. [40]; Obtained using experimental XMCD data.
i
tronic band structures along the high symmetry direction of Bril-
Ref. [21]; Theory.
*
This is spin part of the magnetic moment.
louin zone (BZ) in both the phases of samarium nitride i.e.
ferromagnetic and antiferromagnetic. SmN has 4f electrons. In

Fig. 2. Electronic band structure for SmN Ferromagnetic (FM) phase, Left sided panel Represents the Spin UP for FM and AFM type (I and III) and Right sided panel represents
the spin DOWN configuration for AFM type (I and III).
 N.N. Som et al. / Journal of Magnetism and Magnetic Materials 448 (2018) 186–191 189

the cubic phase, the bands in the valence band just below the
Fermi level (EF), arise due to Sm ‘p’-like states and the next lowest
energy bands are due to ‘s’-like states of N. The f-states are formed
within the majority spin channel in the vicinity of the Fermi level,
and at the same time a clear Sm(f)-N(p) hybridization can also be
seen. The Sm(f)-N(p) hybridization is less pronounced in the
minority spin channel that demonstrates the presence of f-bands
at the Fermi level. Electronic band structure reveals metallic nature
for majority spin and clear band gap is visible for minority spin. It
is clear that overlap of majority spin bands with energy gap of 2.1
eV of minority spin coexist at Fermi level, indicating SmN is half-
metal. It is half metal meaning minority spin has semiconducting
gap at Fermi level and majority spin has metallic intersections
i.e. bands overlap at Fermi gap. The large splitting of Sm 4f majority
and minority spin is responsible for spins magnetic moment. The

Fig. 4. (a) Phonon Dispersion curve and (b) Phonon Density of states and (c)
Eliashberg spectral function a2F(x) for SmN in FM phase.

Fig. 3. Electronic Density of States for SmN FM and AFM type I and III.
spin part of the magnetic moment per unit cell gives the integer
value of 5.00 lB confirming half-metallic band structure. While,
for both type I and III anti-ferromagnetic the band structure reveals
metallic nature.
Now, we turn our attention to the density of states of SmN as
shown in Fig. 3. This provides a clear picture of the elemental con-
tribution to the electronic structure of SmN. The majority 4f elec-
tron creates an exchange field that leads to spin splitting of the
N p band. Furthermore, there is a visible Sm d – N sp as well as
Sm 4f – N p hybridization in the occupied part of the SmN valence
band. The local density of states predicts that the bands in the top
of valence band region are due to N 2p as well as partial 5d-states
along with the hybridization with Sm 5d states. The high peak of
the strongly localized 4f density of states is easily distinguishable
from the rest of the DOS in SmN. Therefore, this hybridization
results in the magnetic moment and the localized 4f states are
responsible for the attractive magnetic ordering and transport
190 N.N. Som et al. / Journal of Magnetism and Magnetic Materials 448 (2018) 186–191
properties. The minority spin-polarized density of states reflects all
usual features of band structure. In the AFM configuration the spin
and orbital moments for the Sm(5d) states are respectively 0.03 lB
and 0.39 lB for the AFM type I and III respectively, while the mag-
netic moments at the N sites are zero by symmetry.
The full phonon dispersion curves (PDC) not only play a signif-
icant role in the study of a wide variety of physical properties of
solids, but also indicate dynamical stability of compounds
[53–55]. Fig. 4(a–c) depict the phonon dispersion curves, phonon
density of states (PDOS) and Eliashberg spectral function for (RS)
SmN in FM phase. The phonon dispersion curves show that the
rock salt SmN in FM phase is dynamically stable as the frequency
of all phonon modes throughout the Brillouin zone (BZ) is real.
There are total six phonon branches in PDC as unit cell of (RS)
SmN in FM phase contains two atoms. There is a gap of 6 Thz
between acoustic and optical phonon branches in PDC from disper-
sion curves. All three optical modes are degenerate at zone centre
of the BZ indicating no LO-TO splitting for which is similar to other
rare-earth compounds which show mix valency [13]. This shows
that the compound is metallic due to screening of coulomb inter-
action, which is clearly visible from the electronic band structure
and density of states. The acoustic phonon branches vary smoothly
along all directions of the BZ. However, they are non-degenerate at
K and W points of the BZ and modes are quite dispersive along X-K
and L-X-W directions.. This anomalous behaviour of phonon
modes results many other anomalies in this class of compounds
which are not the focus of this study and will be studied separately.
The PDOS presented in the Fig. 4(b) reflects all important features
of the PDC. Due to large mass difference between samarium and
nitrogen atoms; optical region is mostly contributed by lighter
nitrogen atoms while acoustic region is mainly contributed by
heavier samarium atoms with nominal contribution from nitrogen
atoms. The two acoustic phonon peaks in lower region is clearly
seen. Large gap between acoustic and optical phonon regions is
also clearly visible in PDOS. The peaks in the phonon density of
states and mainly distributed around two regions. The two peaks
at 5.3 THz and 6.6 THz are due to TA and LA phonon modes at X
and L points of the BZ. The two peak at 15.2 THz and 16.8 THz in
the optical region are due to TO and LO phonon modes at X, K
and W points of the BZ.
The superconducting properties can be investigated using the
phonon- mediated Eliashberg theory [56]. The Eliashberg phonon
spectral function a2F(x) is essential in determining the electron–
phonon coupling strength ‘k’ and logarithmic average phonon fre-
quency ln <x>. Fig. 4c presents the plot of the shape of Eliashberg’s
function a2F(x) with phonon frequency for (RS) SmN in FM phase.
The electron–phonon (e–p) coupling calculation requires estimates
of the response for the displacements of each atom of the unit cell
in each of the three spatial directions for every q-point. The num-
ber of k-point, in turn, must be sufficient to provide good conver-
gence of course this makes computation makes costly. The analysis
of Eliashberg’s function and phonon density states conclude that
the pronounced peaks below 7 THz in a2F(x) arise from the trans-
verse acoustic modes while above 13 THz are due to optical pho-
non modes. It can be seen from the figure that the phonon
density of states and a2F(x) are similar.
4. Conclusions
In summary, we have performed the magnetic ordering beha-
viour for the SmN using first principles calculation based on den-
sity functional theory. We have calculated the ground state
properties like lattice parameter, electronic, magnetic and vibra-
tional properties which are found to agree reasonably well with
earlier reported values. Our structural and electronic properties
compare well with the available experimental and theoretical data.
From our electronic structure calculation it is found that the half
metallicity exist for FM phase while metallic nature for both AFM
I and AFM III phases. Possible metal–semiconductor transitions
upon doping or upon changing external conditions are also dis-
cussed. In this case, an important role is played by not only the
d–d interaction, but also by the f–d and f–s hybridizations. These
effects are finally entangled with the multiplet structure of the
atomic-like 4f states resulting in magnetic ordering. The calculated
phonon dispersion curves show the dynamical stability of the fer-
romagnetic SmN. It is hoped that the present study will simulate
the further investigations on Sm pnictides and its potential
applications.
Acknowledgements
One of us VM acknowledges the young scientist award from
science and engineering research board (SERB), India. SD is thank-
ful to Department of Science and Technology, India for INSPIRE
Fellowship Award. NS and PKJ are thankful to University Grants
Commission, India for financial assistance. We thank an unknown
reader for his/her comments which helped us to improve further
our paper.
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