Physics Letters A 412 (2021) 127574

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Physics Letters A
www.elsevier.com/locate/pla

Structural, electronics and optical properties of sodium based

fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles
calculations
Mohammad Reda Kabli a , Jalil ur Rehman b,∗ , M. Bilal Tahir b , Muhammad Usman b ,
Arshid Mahmood Ali c , Khurram Shahzad d
a
Department of Industrial Engineering, Faculty of Engineering, King Abdulaziz University, Jeddah, Saudi Arabia
b
Department of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan
c
Department of Chemical and Materials Engineering, King Abdulaziz University, Jeddah 21589, Saudi Arabia
d
Center of Excellence in Environmental Studies, King Abdulaziz University, Jeddah, 21589, Saudi Arabia

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

Article history: A theoretical study to investigate the electronic, optical and structural properties of sodium-based cubic
Received 10 May 2021 fluoro-perovskite NaXF3 (where X = Ca, Mg, Sr, Zn), using density functional theory (DFT) based CASTEP
Received in revised form 11 June 2021 (Cambridge Serial Total Energy Package) code with ultra-soft pseudo-potential USP plane wave and
Accepted 9 July 2021
Perdew Burke Ernzerhof (PBE) exchange-correlation functional of Generalized Gradient Approximation
Available online 16 July 2021
Communicated by L. Ghivelder
(GGA), is reported. All of these compounds are found to be in a stable shape with a cubic pm3m structure,
according to the findings. The results we discovered are consistent with the data that is already available.
Keywords: Calculations of the electronic band structure show that NaCaF3 , NaMgF3 and NaSrF3 have a direct and
Density functional theory NaZnF3 has an indirect band gap. Partial density of states (PDOS) and total density of states (TDOS)
Fluoro-perovskites confirm the degree of electron localization in various bands. All four compounds’ optical transitions
Structural properties were investigated by fitting the dispersion relation for the hypothetical dielectric function scale to the
Electronic properties corresponding peaks. NaZnF3 is semiconductor while the NaCF3 , NaMgF3 and NaSrF3 compounds have
Optical properties
insulating behavior. The hypothetical part dispersion of the dielectric function reveals its wide range of
energy transparency. As a result, it’s possible that these materials may be used in optoelectronics to
absorb ultraviolet light.
© 2021 Elsevier B.V. All rights reserved.

1. Introduction
Gustav Rose, a geologist, discovered the mineral CaTiO3 in the
Ural Mountains in 1839, It was named perovskite after Count Lev
Alexevich von Perovski, a well-known Russian mineralogist [1,2].
Any compound with the ABC3 formula, where an octahedron of
C ions encircles the B ion, was called perovskite. Perovskites are
found in abundance in the crust of the Earth, with MgSiO3 and
FeSiO3 being the most common [3,4]. The perovskite family of ox-
ides includes transition metal oxides with the formula ABO3 . Per-
ovskite oxides exhibit a variety of electrical properties and solid-
state phenomena, including metallic, semiconducting, insulating,
and superconducting properties, making them very interesting to
study and apply on a broad scale. In their ideal state, many ABO3
*
Corresponding author.
E-mail addresses: mkabli@kau.edu.sa (M.R. Kabli), jaliliub@gmail.com (J. ur
Rehman).
perovskites have a cubic or nearly cubic structure, but at low tem-
peratures, one or more phase transitions may occur. Moreover,
several of them exhibited magnetic ordering, resulting in a wide
variety of magnetic structures. Localized electrons have been dis-
covered in some perovskites, while delocalized energy-band states
were found in others, and the action of some perovskites was a
mix of the two. Perovskite structures can accommodate ions of
different sizes and charges, allowing for a wide range of compo-
sition possibilities. Furthermore, ion substitutions in the A- and/or
B-sites, as well as deviations from ideal stoichiometry, the per-
ovskites’ electronic properties were altered. Perovskites have an
atomic structure in the shape of a three-dimensional series of octa-
hedra with shared corners. On the other hand, layered perovskites
were made up of two-dimensional layers separated by cation lay-
ers of corner-sharing octahedra. As a result, the electronic energy
bands in perovskites and layered perovskites are extremely un-
usual and peculiar properties are shown by their structure [5].
Perovskites have a wide range of electric, optical, and magnetic
properties because 90 percent of the elements in the periodic table

https://doi.org/10.1016/j.physleta.2021.127574
0375-9601/© 2021 Elsevier B.V. All rights reserved.
M.R. Kabli, J. ur Rehman, M. Bilal Tahir et al. Physics Letters A 412 (2021) 127574

Fig. 1. 2 × 2 × 2 Supercells of: (a) NaCaF3 , (b) NaMgF3 , (c) NaSrF3 , (d) NaZnF3 .

can be stable in the perovskite structure and partial substitutions Table 1

of cations in A- and B-sites, forming A1-xA xB1-yB yO3 [6]. Since Lattice Parameter, Volume, Band Gap Energy for NaCaF3 , NaMgF3 , NaSrF3 and
NaZnF3 .
90 percent of the elements in the periodic table can be stable in a
perovskite structure and partial substitutions of cations in A- and Co-relational Lattice constant Volume Band gap
B-sites can form A1-xA xB1-yB yO3 , Perovskites exhibited a diverse functional (A0 ) (A0 )3 (eV)

set of electric, optical, and magnetic properties. They were used as NaCaF3 4.484 90.15 5.119
catalytically active catalysts in a variety of reactions, including car- (Present Study)
NaMgF3 4.010 64.48 5.932
bon monoxide and hydrocarbon’s oxidation, hydrogen and nitrogen (Present Study)
oxide evolution, and oxygen reduction reactions. They can also be NaSrF3 4.784 109.53 4.324
used in a variety of electrochemical applications such as sens- (Present Study)
ing, biosensing, photoelectrolysis of water to produce hydrogen, NaZnF3 4.106 69.26 3.167
(Present Study)
and fuel cells [7,8]. Perovskites have multifunctional characteris-
NaCaF3 4.35 82.31 5.16
tics such as ferroelectricity [9], superconductivity [10–12], colossal Other Study [2]
magneto resistance [13,14], charge ordering great thermopower NaMgF3 3.872 58.05 5.90
side by side displaying unusual structural, magnetic, optical, elec- Other Study [29]
tronic and spin-contingent transport properties [15–17] as well as NaSrF3 4.64 99.89 4.50
(Others Study) [2]
dielectric property, piezoelectricity, ferromagnetism [18–20]
NaZnF3 4.065 67.17 3.35
In this work, we have studied and compared the structural, (Other Study) [30]
electronic and optical properties of sodium based fluoro per-
ovskites NaXF3 (X = Ca, Mg, Sr and Zn). Complete energy calcula-
tions are performed using the GGA-PBE process, which is built into ion. So, there is an interaction between the ionic core and the
the CASTEP code and constructed using density functional theory valence electrons. As a result of this interaction, the electron-ion
(DFT). The band structure, total density of states (TDOS) and partial potential rapidly converges. We constructed 2 × 2 × 2 supercell of
density of states (PDOS) have been studied. Reflectivity, absorption, each compound to compute our calculations. Then we optimized
refractive index, dielectric function, conductivity and loss function the geometry of the supercells to compute our required properties.
have been studied in order to explore the optical properties. The The total energy per atom in this case is 5 × 10−5 eV. During the
following is the layout of this paper: The method of computation optimization of geometry, the residual forces acting on atoms are
is briefly defined in Section 2. The results and discussions are pre- 0.1 eV/A0 . The k-integration was completed at 6 × 6 × 6 k-points
sented in Section 3, and the manuscript’s conclusion is presented mesh on the Monkhorst pack grid, and the energy cutoff was taken
in Section 4. at 517.0 eV over the full Brillouin zone. The external stress (GPa)
and equivalent hydrostatic pressure were kept at zero during ge-
2. Computational methodology ometry optimization.

The cubic structure of space group Pm3m is considered for
NaXF3 (X = Ca, Mg, Sr and Zn). The atomic positions for Na are
(0.0,.0.0, 0.0). The atomic positions for X = Ca, Mg, Sr and Zn are
(0.5, 0.5, 0.5) and for Fare (0.5, 0.5, 0.0). The atomic configuration
for the elements is; Na: 1s2, 2s2, 2p6, 3s1; F: 1s2, 2s2, 2p5; Mg;
1s2, 2s2, 2p6, 3s2; Ca: 1s2, 2s2, 2p6, 3s2, 3p6, 4s2.
In this paper, all structural, electronic, and optical properties
were calculated using the methodology of ultra-soft pseudo po-
tential USP plane wave [21,22] Perdew Burke Ernzerhof (PBE)
[23,24] exchange correlation functional of Generalized Gradient-
Approximation (GGA). Kohn-Sham equations [25–27] implemented
in the CASTEP code [28] based on DFT. We calculated all of the
structural, electronic, and optical properties in this work using the
ultra-soft pseudo potential plane wave method of USP. Simulations
can be done quickly by this method and also, we don’t have to
consider the orbitals shape in advance. The nuclei interact with
the inner shell electrons, resulting in the formation of a core of
3. Results and discussions
3.1. Structural analysis
At first, geometry optimization was done for all the compounds.
The lattice parameters were noted after geometry optimization and
were found 4.484, 4.010, 4.784 and 4.106A0 for NaCaF3 , NaMgF3 ,
NaSrF3 , and NaZnF3 , respectively (Fig. 1). Murnaghan state equa-
tion was used to find out these parameters while the total energy
of the crystal was kept down during this process. The values ob-
tained are found in well agreement with the values reported in
Table 1.
This shows that how accurate our calculations are and forma-
tion Energy/Atom is found to be −3.458 eV and −2.769 eV for
NaMgF3 and NaZnF3 respectively. The formation energy is −3.325
and −2.576 eV per atom for NaCaF3 and NaSrF3 , respectively.
NaMgF3 has the least and NaSrF3 has the highest value of lat-

2
M.R. Kabli, J. ur Rehman, M. Bilal Tahir et al.
Fig. 2. (a) Band structure. (b) TDOS of NaCaF3 .
Fig. 3. (a) Band structure. (b) TDOS of NaMgF3 .
Fig. 4. (a) Band structure. (b) TDOS of NaSrF3 .
tice parameters among these four compounds. So NaSrF3 has the
largest volume among these compounds and its value is 109.49A0 .
The least value of volume is 64.48A0 for NaMgF3 . The values of
lattice parameters and volume are in between NaSrF3 and NaMgF3
for NaCaF3 and NaZnF3 .
3.2. Electronic band structure and density of states
Figs. 2, 3, 4 and 5 show the band structure drawn with den-
sity of states of NaCaF3 , NaMgF3 , NaSrF3 and NaZnF3 respectively.
In a material, a band gap is a spectrum of energy levels in which
electrons cannot exist. The existence or absence of a band gap, as
well as its size, will aid in understanding a material’s electronic
behavior and distinguishing between electrical insulators, conduc-
tors, and semiconductors [31]. NaMgF3 has the maximum band gap
whereas NaZnF3 has the minimum band gap. Therefore, NaZnF3
will act as a semiconductor while all the other compounds will act
as insulators because they have a large band gap. If the VBM (va-
lence band maxima) and CBM (conduction band minima) overlap,
the band gap will be a direct band gap otherwise it will be an in-
direct band gap e.g., in case of NaCaF3 , VBM and CBM overlap and
it has a direct band gap. Similarly, NaSrF3 has a direct and NaZnF3
has an indirect band gap.
3
Physics Letters A 412 (2021) 127574
Fig. 5. (a) Band structure. (b) TDOS of NaZnF3 .
Fig. 6 (a) shows the total density of states (TDOS) of the com-
pounds and (b) elemental TDOS. NaSrF3 has the highest value of
TDOS and it is 19.18 while NaMgF3 has the least value of TDOS
which is 12.19. In elemental TDOS, F has the highest value which
is13.58 and Mg has the least value among all the elements. The
highest value of TDOS for Mg is 1.86. On one side, Mg has the
lowest value of TDOS while on the other hand, a compound with
Mg i.e. NaMgF3 has the highest value of band gap.
Fig. 7 shows partial density of states (PDOS) of (a) NaCaF3 , (b)
NaMgF3 , (c) NaSrF3 and (d) NaZnF3 . The p-state has a dominating
character in all the compounds and its value is 13.71, 11.45, 18.81
and 11.52 for NaCaF3 , NaMgF3 , NaSrF3 and NaZnF3 , respectively.
3.3. Optical properties
In order to evaluate the optical behavior of pure and doped ma-
terials, the following parameters were calculated and discussed in
accordance with electronic determination: reflectivity, coefficient
of absorption, index of refraction, relative permittivity, and func-
tion of energy loss. All of these properties are the result of wave
matter interaction, i.e., the interaction of an electromagnetic wave
(light) with a material. Since all optical properties are linked to
one another, the complex dielectric function ε (ω ) has been used
for this purpose and is given as:
ε(ω) = ε1 (ω) + i ε2 (ω) (1)
The real and imaginary sections of the dielectric equation are de-
noted by ε1 (ω) and ε2 (ω) respectively. The real part represents
polarization within the material, while the imaginary part repre-
sents energy dissipation (loss function). Some expressions were
used to calculate different optical parameters such as refractive
index n(ω), absorption coefficient I (ω), energy loss L (ω), and re-
flectivity R (ω) [16].
Fig. 8 shows the relative optical properties of the compounds
NaCaF3 , NaMgF3 , NaSrF3 and NaZnF3 .
3.3.1. Reflectivity
The following relation is used to calculate reflectivity of the
compounds:
R (ω) = (n + ¡k − 1)/((n + ¡k + 1) (2)
NaMgF3 shows the highest peak of reflectivity and its value is
0.143 at 18.74 eV. The main peak for reflectivity is observed at
10 eV for NaCaF3 . NaZnF3 has the minimum peak among all the
compounds and its maximum value is 0.097 at 16.14 eV. The value
of reflectivity for NaSrF3 is 0.020. According to another study, the
zero-frequency limit of reflectivity for NaCaF3 and NaSrF3 is found
to be 0.028 and 0.027, respectively [2].
M.R. Kabli, J. ur Rehman, M. Bilal Tahir et al. Physics Letters A 412 (2021) 127574

Fig. 6. (a) TDOS of NaCaF3 , NaMgF3 , NaSrF3 , and NaZnF3 . (b) Elemental TDOS.

Fig. 7. PDOS of (a) NaCaF3 , (b) NaMgF3 , (c) NaSrF3 , (d) NaZnF3 .

3.3.2. Absorption NaCaF3 has the highest peak of absorption whose peak value
Absorption coefficient I (ω ) is calculated by the following rela- is 24.15 × 104 at 26.7 eV while NaZnF3 has the least peak of
tion: absorption whose maximum value is 17.05 × 104 at 15.94 eV.
The main peak for absorption is at 17.5 eV for NaMgF3 . The
I (ω) = 21/2 ω[{ε12 (ω) + ε12 (ω)}1/2 − ε1 (ω)]1/2 (3) main absorption peak for NaSrF3 is at 25.38 eV. Other study

4
M.R. Kabli, J. ur Rehman, M. Bilal Tahir et al.
Fig. 8. Relative investigation of optical properties.
also confirms that NaCaF3 has higher value of absorption than
NaSrF3 . According to that study the values of absorption coeffi-
cient for NaCaF3 and NaSrF3 are at 25.67 and 21.62 eV respectively
[2].
3.3.3. Refractive index
The equation for calculating the refractive index n(ω ) is as fol-
lows:
n(ω) = [ε1 (ω)/2 + {ε12 (ω) + ε12 (ω)}1/2 /2]1/2
NaCaF3 has highest peak of refractive index (n) whose value is 1.73
at 9.09 eV while NaSrF3 has the minimum value of refractive index
(n) which is 1.50 at 9.53 eV. The main peak of refractive index (n)
for NaZnF3 is at 5.20 eV and its value is 1.44 at 0 eV. Other study
showed that at zero photon energy, the value of static refractive
index n (0) is found to be approximately equal to 1.40 for NaCaF3
and NaSrF3 compounds [2].
Physics Letters A 412 (2021) 127574
3.3.4. Dielectric function
Dielectric function is calculated by the equation (1). The com-
plex part of the dielectric function and its value is zero at 0 eV for
NaCaF3 . NaMgF3 has the highest peak for dielectric function (real)
whose value is 2.97 at 5.15 eV. NaZnF3 has the lowest peak for di-
electric function (real) whose value is 2.25 at 6.45 eV. The main
peak of dielectric function (real) for NaSrF3 appears at 4.62 eV and
its value is 1.75. Other study shows that the main peaks of dielec-
tric function (real) are located at 9.75 eV and 10.13 eV for NaCaF3
(4) and NaSrF3 , respectively [2].
3.3.5. Conductivity
NaCaF3 has the highest peak for conductivity and its value is
4.18 at 25.85 eV while NaZnF3 has the lowest peak for conductivity
among these compounds and its value is 2.77 at 15.30 eV. The
main peak of conductivity (real) for NaSrF3 appears at 21.65 eV
and its value is 0 at 0 eV.
5
M.R. Kabli, J. ur Rehman, M. Bilal Tahir et al.
3.3.6. Loss function
The energy loss function L (ω) can be calculated by the follow-
ing relation:
L (ω) = −Im(ε (ω)−1 ) = ε2 (ω)/ε1 (ω)2 + ε2 (ω)2 (5)
NaSrF3 shows the highest peak for loss function and its value is
1.95 at 26.15 eV while NaZnF3 has the lowest peak for loss function
whose value is 1.44 at 24.70 eV. The main peak for loss function
is at 29.3 eV for NaCaF3 and it is at 21.9 eV for NaMgF3 . According
to other study, the maximum resonant energy loss is found equal
to 30.08 and 26.68 eV for NaCaF3 and NaSrF3 , respectively [2].
4. Conclusion
A detailed first principles calculation of the sodium-based flu-
oroperovskites NaXF3 (X = Ca, Mg, Sr, and Zn) is presented using
the CASTEP code which is based on DFT with the GGA-PBE corre-
lational function and ultra-soft pseudo potential USP plane wave.
The optimized lattice parameters for all compounds are found to
be in well agreement with the already available data. The band
gap values also agree with the previous study which authenticates
our calculations. NaZnF3 shows a semiconducting behavior while
the other compounds show an insulating behavior. NaSrF3 has the
dominating character in TDOS while fluorine has a dominating
character in elemental TDOS. In PDOS, the p-state is found to have
a dominating character in all compounds. NaMgF3 has a dominat-
ing character in reflectivity and NaCaF3 has a dominating character
in absorption. NaCaF3 has a highest peak for refractive index (n)
and NaMgF3 shows a dominating behavior in dielectric function.
NaCaF3 also has a dominating character in case of conductivity and
NaSrF3 shows a dominating character in loss function.
Declaration of competing interest
The authors declare that they have no known competing finan-
cial interests or personal relationships that could have appeared to
influence the work reported in this paper.
Acknowledgements
The authors from the King Abdulaziz University of Saudi Arabia
extend their appreciation to the Deanship of Scientific Research,
for funding the work through Research Groups Project under grant
number R.G.P1./52/39.
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