Computational and Theoretical Chemistry 1214 (2022) 113766

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Computational and Theoretical Chemistry

journal homepage: www.elsevier.com/locate/comptc

First-principles calculations to investigate variation in the bandgap of

NaSrF3 Fluoro-Perovskite with external static isotropic pressure and its
Impact on optical properties
Muhammad Usman a, Jalil Ur Rehman a, *, M. Bilal Tahir a, Abid Hussain a, Muhammad Sagir b,
Mohammed A. Assiri c, Muhammad Imran c, Meshal Alzaid d, Hussein Alrobei e
a
Department of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan
b
Department of Chemical Engineering, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan
c
Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
d
Physics Department, College of Science, Jouf University, P.O. Box: 2014, Sakaka, Saudi Arabia
e
Department of Mechanical Engineering, College of Engineering, Prince Sattam Bin Abdulaziz University, Al Kharj, Saudi Arabia

A R T I C L E I N F O A B S T R A C T

Keywords: The theoretical investigation of NaSrF3 fluoro-perovskite is carried out using ultra-soft pseudo-potential USP
Fluoro-perovskite plane wave and Perdew Burke Ernzerhof (PBE) exchange–correlation functional of Generalized Gradient
First-principles calculations Approximation (GGA) with the help of the density functional theory-based Cambridge Serial Total Energy
Pressure effects
Package (CASTEP) code. All the properties are investigated under the effect of external static isotropic pressure
Band gap variation
ranging from 0 to 100 GPa and 300 GPa. The lattice parameters of the material are decreased with the increment
of the external pressure. The value of band gap is found 4.328, 2.795, and 0 eV at 0, 100 and 300 GPa,
respectively. The optical properties of the material i.e., absorption, reflectivity, dielectric function, refractive
index, conductivity, and loss function are also investigated. The static values of ε1 (ω) and n (ω) increase with the
increase in pressure. It is resulted from the optical properties that the material has a high refractive index, ab­
sorption, and conductivity, and thus it is applicable in different photovoltaic systems like data storage media, and
photonic crystals. Furthermore, the electronic properties of the material indicate that it operates as a semi­
conductor at 0 to 100 GPa while it acts as a conductor at 300 GPa.

1. Introduction
The perovskites have the general formula ABX3 in which A and B are
two different cations which have equal contributions while X is the
anion. Due to its potential in a variety of industries, perovskite materials
have gotten a lot of interest recently. Optical coatings, lens materials, the
semiconductor sector, photovoltaic applications, and optoelectronic
devices all utilize these materials [1-3]. They offer excellent physical
and chemical properties, as well as ferroelectric, ferromagnetic, super­
conducting, and fluorescence laser performance. These materials are
becoming more significant as it is recognized that their performance is
superior than that of traditional silicon cells. Moreover, the perovskite
materials are economically feasible and abundant in nature [4,5]. The
technological demands have been increased in optical lithography in the
present days. These compounds can be used as lens materials due to the
lack of birefringence [6-8]. The halogen perovskites have also attracted
scientific interest due to their ability to exhibit a broad range of elec­
tronic, mechanical, and optical properties over a wide temperature and
pressure range [9,10]. X is replaced by a halogen element from group
VII-A in halogen perovskites, whereas fluorine is substituted in place of
X in fluoroperovskites. The fluoroperovskites already have been re­
ported and are being widely researched due to their semiconducting and
insulating characteristics. Na and Sn-based fluoroperovskites have been
studied and found to possess an insulating behavior with their applica­
tion as scintillators [11-13]. The fluoroperovskites usually possess a
wide bandgap which makes them suitable for optical technologies like
transparent and optical coatings. The nature of the band gap of fluo­
roperovskites also makes these compounds applicable in lenses, ferro­
electric and antiferromagnetic systems [14,15]. These compounds also
have shown their application in superconductivity due to their better

* Corresponding author.
E-mail address: jaliliub@gmail.com (J. Ur Rehman).

https://doi.org/10.1016/j.comptc.2022.113766
Received 31 January 2022; Received in revised form 16 May 2022; Accepted 25 May 2022
Available online 30 May 2022
2210-271X/© 2022 Elsevier B.V. All rights reserved.
M. Usman et al. Computational and Theoretical Chemistry 1214 (2022) 113766

magneto-resistance, piezoelectric effect, and thermal properties [16-

18]. Investigating the materials under the effect of varying pressure is a
well-known method to observe the change in the physical properties of
the compounds [19,20]. Pressure may cause the phase transition in
perovskites depending upon the atomic constituents in the material [21-
23]. An experimental study showed that a perovskite material went
under phase transition at a pressure of 17.2 GPa [24-26]. The study of
metal halide perovskites under pressure effects has gained a growing
interest in the recent days but still, there are limited studies of these
compounds under the effect of pressure [11,27]. A perovskite BaZrO3
has different applications and is studied with and without doping under
the effect of pressure [28]. In some perovskites, reversible amorphiza­
tion occurred at high pressure which allows such materials to be used in
device switchers and controllers [29]. The bulk phase of a material
under increasing pressure shown that the lattice volume of the metal
halide was decreased with a decrease in the band gap [1]. Moreover, the
fluoroperovskites have also been studied under the effect of pressure
[30,31].
In this study, we have investigated the effect of pressure on the
structural, electronic, and optical properties of the sodium-based fluo­
roperovskite NaSrF3. First-principles calculations were used to explore
all of the properties. The structural, electronic, and optical properties of Fig. 1. 2 × 2 × 2 Supercell of NaSrF3.
NaSrF3 have never been observed before either theoretically or experi­
mentally under the effect of pressure. The layout of the paper is as: The 0.2721 × 10-13 eV. The quality of convergence tolerance was set to
Section 1 is about the introduction and the Section 2 provides the medium for geometry optimization. The PBE-GGA approach was also
computational details. The results and discussions are presented used to calculate the elastic constants which were used to estimate the
in Section 3, whereas the conclusion of the article is given in Section 4. mechanical stability of the structure. For the calculations of elastic
constants, four steps were performed for each strain, with the greatest
2. Computational methodology value of strain amplitude selected as 0.003. The difference in total en­
ergy per atom was set at 4 × 10-6 eV, and the highest ionic Hell­
The electronic configuration of the elements is as: Na: 1s2, 2s2, 2p6, mann–Feynman force was kept at 0.01 eV/Å. The maximum ionic
3s ; Sr: 1s2, 2s2, 2p6, 3s2, 3p6, 3d10, 4s2, 4p6, 5s2; F: 1s2, 2s2, 2p5. The
1 displacement for the computations of elastic constants was chosen as 4
structural, electronic, and optical properties of NaSrF3 were determined × 10− 4 Å. The quality of convergence tolerance was set to medium for
using the Cambridge Serial Total Energy Package (CASTEP) programme geometry optimization and computations of elastic constants. The 2 × 2
[32] which is based on density functional theory (DFT) [33]. The plane- × 2 supercell was created to examine the properties of NaSrF3. All the
wave pseudopotential scheme, which was built within the DFT, is used computations were performed after the geometry optimization.
for solving the set of Kohn–Sham equations. The Bloch’s theorem is
employed to construct an extended plane-wave basis set and a periodic 3. Results and discussions
boundary condition is applied [34,35]. In Vanderbilt type ultrasoft
formulations, first-principles pseudopotentials are used to handle the 3.1. Structural analysis
electron–ion potential [36]. The BFGS technique has proven as the most
effective technique for the purpose of energy minimization for the The fluoroperovskite NaSrF3 has a cubic structure with α = β = γ =
crystalline materials [37]. Therefore, this method was employed for 90◦ and a = b = c as shown in Fig. 1. The cubic NaSrF3 perovskite be­
calculating the electronic wave function and the relative charge density. longs to the Pm3m (2 2 1) space group, with atomic positions Na at (0, 0,
Furthermore, the Pulay density mixing scheme was used to conduct this 0), Sr at (0.5, 0.5, 0.5), and F at (0, 0, 0). (0.5, 0.5, 0). As the applied
research. [38]. The amplitude of charge density mixing was set to 0.5,
and the charge density mixing g-vector was set to 1.5 per unit length. We Table 1
have obtained the unique k-points sample integration across the first Literature Comparison of Impact of Pressure after Geometry Optimization of
Brillouin zone by using the Monkhorst–Pack scheme [39]. In order to NaSrF3 Providing Volume for Unit Cell, Parameters of Lattice and Band Gaps.
obtain the required results from the computations, the calculations were Pressure Lattice Constants Volume Band References
performed with a 6 × 6 × 6 k-point mesh by fixing the value of energy (GPa) (A0) (A0)3 Gap
cut-off at 517 eV. The overall energy difference per atom was set at a (NaSrF3) (a ¼ b ¼ c) (eV)
value of 210-5 eV. The upper limit of Ionic Hellmann–Feynman force per P=0 4.7846 109.531 4.324 [11]
angstrom was set at 0.05 eV. The maximum stress during all the calcu­ 4.60 97.336 4.48 [40]
lations was maintained at 0.1 GPa. The maximum ionic displacement 4.64 99.897 4.32
was taken as 0.002 Å. The medium value of SCF tolerance and the energy 4.41 85.766 — [42]
P= 0 4.781 109.283 4.328 Present
tolerance per atom was taken into account. Using an ultra-soft USP plane P= 10 4.494 90.761 4.372 Study
wave Perdew Burke Ernzerhof (PBE) exchange correlation functional of P= 20 4.343 81.916 4.273
Generalized Gradient Approximation (GGA) and the Koelling-Harmon P= 30 4.235 75.955 4.094
as a relativistic treatment, we have determined the structural, elec­ P= 40 4.151 71.525 3.919
P= 50 4.081 67.967 3.734
tronic, and optical properties, NaSrF3. These approximations are fast,
P= 60 4.024 65.159 3.544
more efficient and provide better results than other approximations. The P= 70 3.974 62.760 3.360
pseudopotential representation was carried out with the help of the P= 80 3.929 60.652 3.165
reciprocal space. In electronic minimization parameters, the Gaussian P= 90 3.889 58.818 2.978
smearing scheme was used and the smearing width was taken as 0.1 eV. P= 100 3.852 57.155 2.795
P= 300 3.462 41.493 0
The value of convergence for Fermi-energy tolerance was taken as

2
M. Usman et al.
Fig. 2. (a) Band Structure (b) TDOS of NaSrF3 at P = 0 GPa and (c) Band
Structure (d) TDOS of NaSrF3 at P = 10 GPa.
pressure increases, the value of the lattice parameter decreases gradu­
ally. The values of the lattice parameters were found 4.781, 4.081, and
3.852, when the pressure was kept 0, 50, and 100 GPa, respectively.
When the pressure was increased to 300 GPa, the value of the lattice
parameter was decreased to 3.462 Å. As the volume of the cell is
dependent upon the value of the lattice parameter, therefore, the volume
of the cell also decreases with the decrease in the value of the lattice
parameter as the applied pressure is increased. The decrease in the lat­
tice constant shows a strong atomic interaction in the NaSrF3 compound.
The value of the lattice parameter at 0 GPa is in agreement with the data
Fig. 3. Band StructureNaSrF3 at Pressures (GPa): (a) 20 (b) 30 (c) 40 (d) 50 (e) 60 (f) 70 (g) 80 (h) 90 (i) 100.
3
Computational and Theoretical Chemistry 1214 (2022) 113766
already available [11,40]. The volume of the supercell decreases from
109.283 to 57.155 Å3 as the pressure rises from 0 GPa to 100 GPa
whereas, when the pressure rises to 300 GPa, the volume of the super­
cell decreases to 41.493 Å3. The comparison at higher pressure is not
possible because no theoretical or experimental data is found for NaSrF3
under the effect of pressure. The detailed lattice parameters and volume
with corresponding pressure are given in Table 1. The elastic constants
are also evaluated at 0 GPa to correlate the structural and elastic
properties. The cubic crystal possesses three independent elastic con­
stants which are written as C11, C12, and C44. The value of these elastic
constants is found as 80.77, 9.24, and 14.15 for C11, C12, and C44,
respectively. To evaluate the mechanical stability, we have used the
well-known Born stability criteria [41] which is given as: C11 > 0; C11 -
C12 > 0; C44 > 0. The values of the evaluated elastic constants fulfill the
Born stability criteria which shows that the material is mechanically
stable. By utilizing the elastic constants, we have also evaluated the
anisotropic factor, Poisson’s ratio and Pugh’s ratio. According to the
anisotropic factor, the material is anisotropic whereas the Poisson’s and
Pugh’s ratio showed that the material is ductile.
3.2. The electronic band structure and density of states
To understand the electronic behavior of the compound, the band
structure and density of states are calculated. The band structure is
presented in relation to the total density of states at 0 and 10 GPa in
Fig. 2, while the band structure is plotted from 20 to 100 GPa in Fig. 3.
The band structure gives the information about the occupied and un­
occupied energy bands. The energy bands are of two types i.e., direct
and indirect band. The energy band which rises above the Fermi level is
known as the conduction band while the band which resides below the
fermi level is termed as the valence band. The kind of band gap can be
identified by examining the Conduction Band Minima (CBM) and the
M. Usman et al.
Fig. 4. Value of band gaps of NaSrF3 with Pressures showing an increment at
10 GPa and decreasing trend from 20 to 100 GPa.
Valence Band Maxima (VBM). If the CBM and VBM are at the same
point, then the resultant band gap will be a direct band gap otherwise it
will be indirect. In the present case, the nature of the band gap of NaSrF3
remains direct whatever the pressure is applied. Moreover, the value of
the band gap increase as the pressure is increased from 0 to 10 GPa. The
value of the band gap decreases as the pressure increases beyond 10
GPa. The value of the band gap is found 4.273, 3.544, 2.795 and 0 eV at
20, 60, 100, and 300 GPa, respectively. As the pressure rises, the CBM
moves closer to the Fermi level, reducing the band gap of NaSrF3. The
band gap values between 0 and 100 GPa are listed in Table 1. The ma­
terial acts as a semiconductor, with a varying direct band gap at dif­
ferent pressures. The band gap shows the decreasing trend with
increasing the pressure and when a pressure of 300 GPa is applied, the
band gap reduces to zero and thus the material acts as a conductor at
Fig. 5. TDOS of NaSrF3 at (a) 0 GPa (b) 10 GPa and PDOS of NaSrF3 at (c) 0 GPa (d) 10 GPa.
4
Computational and Theoretical Chemistry 1214 (2022) 113766
300 GPa. The trend of varying band gap with increasing pressure is
shown in Fig. 4. The total density of states (TDOS) and partial density of
states (PDOS) are a source to get deep insight into the electronic prop­
erties of the material. The TDOS and PDOS of NaSrF3 at 0 and 10 GPa are
shown in Fig. 5.
The major contribution is governed by the p-state at both 0 and 10
GPa. At 0 and 10 GPa, the maximum peak of TDOS appears at − 0.35 and
− 0.75 eV, respectively. In PDOS, the maximum p-state appears at − 0.33
and − 0.75 at 0 and 10 GPa, respectively. The valence band is mainly
contributed by the p-state while the conduction band is contributed s, p,
and d-states at both 0 and 10 GPa. The analysis of the PDOS also exhibits
the semiconducting nature of NaSrF3 at 0 and 10 GPa. The TDOS of
NaSrF3 at 20, 60, 100 and 300 GPa is shown in Fig. 6.
At 20 GPa, the first maximum peak of TDOS appears at − 1.093 eV
while the second maximum peak appears at − 21.93 eV. The behavior is
altered and the highest peak of TDOS at 20 GPa gets smaller as the
pressure is increased gradually. The first maximum peak of TDOS ap­
pears at –22.14, –22.35, –22.58, –22.81, –23.03, –23.26, –23.51 and
–23.76 eV when the pressure is kept 30, 40, 50, 60, 70, 80, 90 and 100
GPa, respectively. The second maximum peak appears at − 1.60, − 2.06,
− 2.43, − 2.78, − 3.13, − 3.46, − 3.76, and − 4.074 eV at a pressure of 30,
40, 50, 60, 70, 80, 90 and 100 GPa, respectively. At 300 GPa, the first
maximum peak appears at − 27.62 eV whereas the second maximum
peak appears at − 8.75 eV. This clearly shows that the TDOS has moved
towards the negative energy causing the conduction band to move to­
wards the Fermi level resulting in the decrement of the band gap. The
PDOS of NaSrF3 at 20, 60, 100 and 300 GPa is shown in Fig. 7.
The Fig. 7 shows that the p-state is dominant in PDOS at a pressure of
20 to 100 GPa and 300 GPa. In PDOS, at 20 to 100 GPa and 300 GPa, the
valence band is primarily occupied by the p-state, whereas the con­
duction band is occupied by a mix of s, p, and d-states. From Fig. 7, it is
resulted that the s-state collapses faster with the pressure. In addition,
Fig. 7 also shows a hybridization between Na and Sr states. Moreover,
the PDOS also confirms the semiconducting nature of the material at 20
to 100 GPa. As we increase the pressure, the density of states shifts
M. Usman et al. Computational and Theoretical Chemistry 1214 (2022) 113766

Fig. 6. TDOS of NaSrF3 at (a) 20 GPa (b) 60 GPa (c) 100 GPa (d) 300 GPa.

Fig. 7. PDOS of NaSrF3 at (a) 20 GPa (b) 60 GPa (c) 100 GPa (d) 300 GPa.

towards the negative energy and causes the conduction band to move
towards the Fermi level. Conduction continues to travel closer and closer
to the Fermi level and ultimately it makes contact with the Fermi level at
300 GPa, which results in a zero-band gap. Therefore, the material acts
as a conductor at a pressure of 300 GPa. Fig. 8 represents the behavior of
N(Ef) with increasing pressure. From Fig. 8, it is resulted that N(Ef)
decreases as the pressure increases gradually.
3.3. Optical properties
To determine the optical behavior of NaSrF3 under the effect of
external static isotropic pressure, the absorption coefficient, reflectivity,
refractive index (n and k), energy loss function, dielectric function (real
and imaginary parts), and conductivity are investigated under the effect
of pressure. These optical properties depend upon the frequency and are
resulted by the wave-matter interaction. The optical properties of

5
M. Usman et al.
Fig. 8. Trend of N (Ef) under Pressure.
NaSrF3 under the effect of external static isotropic pressure are shown in
Fig. 9. As these optical properties of the materials are inter-related,
therefore a complex dielectric function is used which is given as:.
ε(ω) = ε1 (ω) + iε2 (ω)
The real and imaginary parts of the dielectric function are repre­
sented by ε1(ω) and ε2(ω), respectively, in equation (1). The real
component of the dielectric function is used to indicate the polarization
intensity of the material, whereas the imaginary part of the dielectric
function is used to describe the energy dissipation. The term relative
permittivity may be used when discussing the dielectric constant of the
material. If we take the term permeability in its literal sense, it describes
the amount of an electric field that can penetrate the material. In a
nutshell, this refers to the maximum amount of polarization that a ma­
terial can withstand. As a consequence of this, a perfect electrical
Fig. 9. Optical Properties of NaSrF3 with inclusion and exclusion of a variety of pressure. (a, b) Refractive index consisting of n akd k, (c) absorption spectra, (d, e)
dielectric function consisting of real and imaginary parts, (f) reflectivity, (g, h) conductivity consisting of real and imaginary parts, (i) loss function.
Computational and Theoretical Chemistry 1214 (2022) 113766
conductor would have a value of zero since its limits would not allow for
the formation of a field [43]. The following equations [44] are used to
investigate the other optical properties:
[ { }1/2 ]1/2
n(ω) = ε1 (ω)/2 + ε21 (ω) + ε21 (ω) /2 (2)
( )
L(ω) = − Im ε(ω)− 1 = ε2 (ω) / ε1 (ω)2 + ε2 (ω)2 (3)
{ }1/2 1/2
I(ω) = 21/2 ω[ ε21 (ω) + ε21 (ω) − ε1 (ω)] (4)
R(ω) = (n+i k − − 1) / ((n+i k + 1) (5)
The real and imaginary part of the dielectric function are shown in
Fig. 9(d) and (e), respectively. The static value of ε1(ω) is 1.76, 1.84,
1.89, 1.93, 1.97, 1.97, 2.00, 2.03, 2.05, 2.07 and 2.09 at 0, 10, 20, 30,
40, 50, 60, 70, 80, 90 and 100 GPa, respectively. Similarly, the static
value of ε1(ω) is found 2.71 when the pressure is increased to 300 GPa.
The static value of ε2(ω) is zero with and without pressure. As the
pressure is steadily raised, its peaks shift toward greater energy. The
maximum peak of ε2(ω) appears at 10.11, 11.11, 11.71, 12.13, 12.47,
12.75, 12.96, 13.17, 13.37, 13.58 and 13.76 eV at a pressure of 0, 10, 20,
30, 40, 50, 60, 70, 80, 90 and 100 GPa. At a pressure of 300 GPa, the
highest peak of ε2(ω) appears at 18.12 eV. The maximum value of the
(1)
peaks of ε2(ω) is 1.59, 1.99, 2.28, 2.48, 2.64, 2.75, 2.83, 2.92, 2.99, 3.05
and 3.12 when the pressure was kept 0, 10, 20, 30, 40, 50, 60, 70, 80, 90
and 100 GPa, respectively. At 300 GPa, the maximum value of the
highest peak of ε2(ω) is found 4.05. The refractive index n(ω) and k(ω)
are shown in Fig. 9(a) and (b), respectively. The static value of the
refractive index n(ω) is 1.32, 1.35, 1.37, 1.38, 1.40, 1.41, 1.42, 1.43,
1.43, 1.44 and 1.45 under the effect of static isotropic pressure as 0, 10,
20, 30, 40, 50, 60, 70, 80, 90 and 100 GPa, respectively. The value of
refractive index n increases with the increment of pressure and a static
value of 1.65 is observed at 300 GPa. The maximum peaks of k(ω) appear
at 10.30, 11.34, 12.01, 12.45, 12.78, 13.08, 13.36, 17.11, 17.29, 17.46
6
M. Usman et al. Computational and Theoretical Chemistry 1214 (2022) 113766

Table 2
Static value at 0 eV of ε1(ω) and Refractive Index n(ω) and major peaks of ε2 (ω), Refractive Index k (ω), I(ω), L(ω) and R(ω), Conductivity (Real & Imaginary) are
presented.
Pressure Static Main Absorption Static Main Peak Loss Reflectivity Conductivity Conductivity
(GPa) value of ε1 Peak of Peak, I (ω) Refractive of k (ω) Function Peak, (Real) Peak (Imaginary) Peak
(ω) ε2 (ω) (eV) Index (eV) Peak R (ω) (eV) (eV)
(eV) n (ω) L (ω) (eV)
(eV)

0 1.76 10.11 25.51 1.32 10.30 26.26 26.05 21.77 26.08

10 1.84 11.11 22.08 1.35 11.34 27.31 27.13 21.80 27.13
20 1.89 11.71 22.29 1.37 12.01 27.94 22.71 22.01 27.80
30 1.93 12.13 22.48 1.38 12.45 28.52 22.98 12.20 28.38
40 1.97 12.47 22.71 1.40 12.78 23.63 23.23 12.53 23.12
50 1.97 12.75 22.89 1.41 13.08 23.85 23.46 12.83 23.28
60 2.00 12.96 23.07 1.42 13.36 24.12 23.61 13.04 23.43
70 2.03 13.17 23.24 1.43 17.11 24.77 23.82 13.24 23.61
80 2.05 13.37 23.39 1.43 17.29 25.11 24.01 13.48 23.75
90 2.07 13.58 23.55 1.44 17.46 25.28 24.25 13.66 23.95
100 2.09 13.76 23.69 1.45 17.61 25.51 24.80 13.87 24.17

Fig. 10. Trend of different optical properties (a) ε1(ω) (b) ε2(ω) (c) I(ω) (d) n(ω) (e) k(ω) (f) R(ω) (g) L(ω) (h) Real part of Conductivity and (i) Imaginary part of
Conductivity.

and 17.61 eV as the pressure is kept 0, 10, 20, 30, 40, 50, 60, 70, 80, 90
and 100 GPa, respectively. The maximum peak of k(ω) appears at 18.43
eV when the pressure is increased to 300 GPa. This demonstrates that
when pressure increases, k(ω) moves towards the higher energy states.
The graph for absorption coefficient of NaSrF3 is shown in Fig. 9(c). The
maximum absorption peak appears at 25.51, 22.08, 22.29, 22.48, 22.71,
22.89, 23.07, 23.24, 23.39, 23.55, 23.69 and 18.53 eV at 0, 10, 20, 30,
40, 50, 60, 70, 80, 90, 100, and 300 GPa, respectively.
The absorption peak goes towards lower energy at 10 GPa and again
moves towards higher energies at 20 to 100 GPa which again turns to
lower energy at 300 GPa. The static value of absorption remains zero
with and without the external static isotropic pressure. The reflectivity
spectrum for NaSrF3 under pressure is shown in Fig. 9(f). The maximum
peak of the reflectivity appears at 26.05, 27.13, 22.71, 22.98, 23.23,
23.46, 23.61, 23.82, 24.01, 24.25 and 24.80 eV under a pressure of 0,
10, 20, 30, 40, 50, 60, 70, 80, 90 and 100 GPa, respectively. At a
pressure of 300 GPa, the maximum peak of reflectivity appears at 28.09
eV which shows that the reflectivity also moves to the higher values of
energy as the pressure is increased. The similar behavior is also observed
in other optical properties i.e., loss function and real and imaginary part
of the conductivity. The static value of the reflectivity is 0.019, 0.023,
0.025, 0.026, 0.028, 0.028, 0.029, 0.031, 0.031, 0.032, and 0.033 at a
pressure of 0, 10, 20, 30, 40, 50, 60, 70, 80, 90, and 100 GPa, respec­
tively. The reflectivity has a maximum static value at 300 GPa where it is

7
M. Usman et al.
found 0.06. The real and imaginary part of the conductivity are shown in
Fig. 9(g) and (h), respectively. The maximum peaks of conductivity
appear at 21.77, 12.83, 13.87, and 18.15 eV at a pressure of 0, 50, 100
and 300 GPa, respectively. The resistivity is the inverse or reciprocal of
the conductivity. Thus, the resistivity will be minimum where the con­
ductivity is maximum. As the conductivity is maximum at 21.77, 12.83,
and 13.87 eV when the pressure is 0, 50, and 100 GPa, respectively.
Therefore, the resistivity will be minimum at these energy levels due to
the inverse relation between resistivity and conductivity. The energy
loss function is shown in Fig. 9(i). The maximum peak of loss function
appears at 26.26, 23.85, 25.51, and 30.66 eV when the pressure was
kept at 0, 50, 100, and 300 GPa, respectively. The static value of the loss
function is zero with and without the external static isotropic pressure.
The values of optical properties and the trend of different optical
properties under the effect of external static isotropic pressure are
depicted in Table 2 and Fig.10, respectively. The study of the optical
properties shows that the absorption peak is maximum where the
refractive index n(ω) is minimum. This behavior shows that the material
possesses a high absorption. Similarly, the material also has a high op­
tical conductivity. It is also already revealed that the static value of the
refractive index n(ω) increases with the increment of the pressure. Since
all of the light is absorbed at higher energies where the wavelength
is shorter, therefore, there will be no transmittance at lower wave­
lengths with higher energies. The transmission will be quite high in a
region of low energy where the wavelengths will be longer. This is
because the lower energy regions have no relevant electronic transitions
[45]. The materials which have a high refractive index, high absorption,
and optical conductivity are suitable for photovoltaic systems. The data
storage media, and photonic crystals are the examples of photovoltaic
systems [46].
4. Conclusion
The CASTEP code based on DFT is used to investigate the structural,
electronic, and optical properties of fluoroperovskite NaSrF3 under the
effect of external static isotropic pressure ranging from 0 to 100 GPa and
300 GPa. The lattice parameters are found in agreement with the liter­
ature at 0 GPa. The value of the lattice parameters is found 4.343, 4.024,
3.852, and 3.462 Å at 20, 60, 100 and 300 GPa, respectively. The band
gap increases at 10 GPa while it continues to decrease when the pressure
is increased beyond 10 GPa. The value of the band gap is found 4.328,
2.795 and 0 eV at 0, 100, and 300 GPa, respectively. Moreover, the
material possesses a direct band gap whatever the pressure is applied.
The results obtained from the band structure are supported by the study
of the total and partial density of states. The static value of ε1(ω) and n
(ω) increase from 1.76 to 2.09 and 1.32 to 1.45, respectively with the
increment of pressure from 0 to 100 GPa. The study of the optical
properties shows that the material has a high refractive index, absorp­
tion, and conductivity and such a material can be used in photovoltaic
systems like data storage media, and photonic crystals. Moreover, the
electronic properties show that the material acts as a semiconductor at
0 to 100 GPa whereas it behaves as a conductor at 300 GPa.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgement:
M. A. A. expresses appreciation to the Deanship of Scientific
Research at King Khalid University Saudi Arabia for funding through
research groups program under grant number R.G.P.2/170/43.
8
Computational and Theoretical Chemistry 1214 (2022) 113766
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