Optik - International Journal for Light and Electron Optics 287 (2023) 171088

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Optik
journal homepage: www.elsevier.com/locate/ijleo

First-principles calculations to investigate structural, elastic,

electronic, and optical properties of XSrCl3 (X = Li, Na)
Aiman Jehan a, Mudasser Husain b, *, Nourreddine Sfina c, Saima Naz Khan a,
Nasir Rahman d, *, Vineet Tirth e, f, Rajwali Khan d, Mohammad Sohail d,
Ahmed Azzouz Rached g, Aurangzeb Khan a
a
Department of Physics, Abdul Wali Khan University, Mardan 23200, Pakistan
b
State Key Laboratory of Mesoscopic Physics and Department of Physics, Peking University, 100871, Beijing, People’s Republic of China
c
College of Sciences and Arts in Mahayel Asir, Department of Physics, King Khalid University, Abha, Kingdom of Saudi Arabia
d
Department of Physics, University of Lakki Marwat, 28420 Lakki Marwat, KPK, Pakistan
e
Mechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi Arabia
f
Research Center for Advanced Materials Science (RCAMS), King Khalid University, Guraiger, P.O. Box 9004, Abha 61413, Asir, Kingdom of Saudi
Arabia
g
Magnetic Materials Laboratory, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, Algeria

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

Keywords: The computational analysis of the compounds XSrCl3 (X = Li and Na) is the subject of this
WIEN2K research work. We utilized Density Functional Theory (DFT) to analyze the structural, optical,
DFT elastic, and electronic characteristics of XSrCl3 (X = Li and Na) using the WIEN2K software. Birch
Chloroperovskites
Murnaghan curve optimization is performed to ascertain the structural details of both com­
Structural properties
Optoelectronic properties
pounds. Using structural analysis, we learned that every compound displays a stable structural
And Elastic properties state at its optimum or ground state. The IRelast Package, which calculates elastic constants, is
used to determine the elastic characteristics. Calculating these elastic characteristics reveals the
compound’s ductile or brittle nature, isotropy or anisotropy, and mechanical stability. Both
materials are anisotropic and stable, as shown by an evaluation of elastic constants. Examining
the Cauchy pressure, Poisson’s ratio and Pugh ratio reveals that LiSrCl3 is a ductile compound
while NaSrCl3 is brittle. We used generalized gradient approximation (GGA) to examine the
electrical characteristics (Band Structure and Density of States). According to their computed
band structures, these substances have wide indirect energy band gaps (R-Γ), or 3.57 eV for
LiSrCl3 and 3.62 eV for NaSrCl3 , which are indicative of semiconducting properties. To quantify
the involvement of electronic states in the band structure, total and partial densities of states
(TDOS and PDOS) are utilized. The optical characteristics of radiation up to 15 eV are estimated.
Following an investigation of their optical properties, we measured these compounds’ refractive
indexes, absorption coefficients, and reflectivity. According to the anticipated electronic struc­
ture, the major optical spectrum peaks are listed.

* Corresponding authors.
E-mail addresses: 2201110247@stu.pku.edu.cn (M. Husain), nasir@ulm.edu.pk (N. Rahman).

https://doi.org/10.1016/j.ijleo.2023.171088
Received 17 April 2023; Received in revised form 6 June 2023; Accepted 17 June 2023
Available online 20 June 2023
0030-4026/© 2023 Elsevier GmbH. All rights reserved.
A. Jehan et al. Optik 287 (2023) 171088

1. Introduction

Integrating a compound’s physical and chemical properties with a practical application has always been a major focus. Researchers
have been particularly concerned with comprehending and analyzing different chemical properties for technological usage. In this age
of technological change, researchers are seeking to develop products that are more usable while still being more reasonably priced.
Material scientists are interested in one of the several compounds known as perovskites because of its extraordinary potential in the
scientific and technological fields [1–4] and researchers use computational and experimental methods to study these materials [5–8].
First, research was done on the substance (CaTiO3 ), which is the mineral perovskite [9–11]. Russian scientist Gustav Rose discovered
the mineral Perovskite in 1839. After this, further research by mineralogist Lev Perovski, the mineral was given the name Perovskite
[12–14]. After then, this family of compounds received a tone of attention. Owing to its practical applications in science and tech­
nology, the optical and electrical features of perovskites have received unprecedented attention in the semiconductor and lens in­
dustries [15–20]. These materials got attention because of their applications in energy storage [21–26], and semiconducting industries
[27–30]. The study of physical properties like high magneto-resistance [31–33], a low-temperature coefficient of resistivity, and laser
sources can cover a lot of ground with perovskite crystals [34–36]. Perovskites are a wide category of materials that includes in­
sulators, superconductors, diamagnetic materials, and massive magneto-resistive (CMR) materials [37–40]. Some of the remarkable
phenomena that perovskite materials frequently exhibit include thermoelectricity, superconductivity, spins-dependent transport, huge
magneto-resistance, charge ordering, and the interaction of structural, electronic, optical, and magnetic properties [41–44]. The
catalytic electrodes in fuel cells, substrates, and sensors all regularly use perovskite materials. Optoelectronic technologies are also
predicted to considerably benefit from these materials [45–48]. The typical stoichiometry for the crystal structure of perovskites is
ABX3, where the atoms "A" and "B" stand for the cations and are particularly identified as an alkali metal and an alkaline earth metal,
respectively, and the "X" signifies an anion. They are frequently divided into two categories: oxide perovskites, which utilize oxygen as
an anion, and halide perovskites, which employ an anion from the halogens group. These perovskite varieties arise from modifications
to the “X” atom in their fundamental ABX3 structures [49–52]. The three most well-known varieties of perovskite crystals discovered
on Earth are fluoroperovskites (ABF3 ) [53], oxide-perovskites (ABO3 ), and nitride-perovskites (ABN3 ) [54–56]. Many chloroper­
ovskites structures have the formula ABCl3, With "A" and "B" standing for alkali metals and alkaline earth metals, respectively, and "Cl"
being chlorine, Due to their numerous applications, complex alkali metal fluorides were discovered to be extensively researched by
scientists in the literature [57–59]. A broad and diverse range of electronic gadgets, especially mobile devices and electric or hybrid
cars, depend on energy storage [60–63]. The perovskite compounds have a wide variety of uses because of their unique properties,
including tunable lasers, electron-phonon interactions, crystal fields, ferroelectricity, phase transition behaviors, anti-ferromagnetism,
semi-conductivity, and as a scintillating material. Scintillating materials and scintillators with high intensity, high directivity, and high
energy are often used in several industries, most notably astronomy, high energy physics, calorimeters, territorial security, industrial
screening, and healthcare (medical imaging) [64,65]. The indirect band gap semiconductor property of CsCdCl3 was discovered to
exist. This substance has ductile properties and is elastically stable, according to the elastic investigation. Also, it was stated that the
investigated materials had a broad variety of absorption spectra and can apply to optical applications [66,67]. Apart from fluo­
roperovskites, Compared to other halides, chloroperovskites have a higher stability, according to the research. Lead-containing
chloroperovskites in particular exhibit outstanding characteristics that make them potentially useful in electrical and optical fields.
Due to the typical high band gap of chloroperovskites, their uses can be thought of in several contemporary energy storage systems.
Wide-band-gap energy’s properties make it appropriate for use in optoelectronic devices as an absorber or emitter of ultraviolet (UV)
light [68–72]. The structural, optical, electrical, and elastic electrical properties of XSrCl3 (X = Li, Na) were examined in current work
through DFT using the FP-LAPW technique in the WIEN2K software. In light of the anticipated uses of these materials, this study
employs Density Functional Theory (DFT) in the examination of the structural, optical, elastic, and electronic properties of XSrCl3
(X = Li and Na). The analysis is carried out using the WIEN2K software, to offer essential insights to materials scientists who intend to
conduct experimental investigations on these materials, pending experimental verification.

2. Computational details

An FP-LAPW-code for crystalline solids has been developed over more than three decades. DFT, which reduces the many-body
problem of interacting electrons and nuclei to a set of one-electron equations defined as the Kohn-Sham (KS) equations, serves as
the fundamental foundation for carrying out equivalent first-principles calculations. The computer program WIEN2K [73], which was
developed in Fortran, is doing these quantum mechanical computations on periodic solids [74]. Throughout this study, we used the
WIEN2K code’s design of the FP-LAPW approach to look into the compounds’ different features. Calculations are performed with the
help of generalized gradient approximation (GGA) to analyze the exchange-correlation impact. By fitting energy against volume, the
structural characteristics are examined using Murnaghan’s state equation [75]. The IRelast package that is implemented within
WIEN2K provides elastic constants, which are used to study various mechanical characteristics [76]. For the analysis of such com­
pounds, the RMT value is selected to be 5, and the value of k is considered as 2000. The cut-off energy for both compounds is chosen to
be − 6Ry. Furthermore, the optical characteristics are determined using complex dielectric function represented by Ɛ(ω) = Ɛ1 (ω) +
iƐ2 (ω).

3. Results and Discussion

The conclusions for ternary XSrCl3 (X = Li, Na)choloroperovskites utilizing the research methods described above are explained

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A. Jehan et al. Optik 287 (2023) 171088

and discussed thoroughly in this section. Now, we go over each physical characteristic individually.

3.1. Structural Properties

We examine the structural features of the chloroperovskites compounds XSrCl3 (X = Li, Na) which exhibit Pm-3 m (# 221) space
groups and lattice constants of 5.74 and 5.73, respectively, using the popular WIEN2K tool. The cubic crystal structures of the
ternary XSrCl3 (X = Li, Na) compounds are illustrated in Fig. 1 in which X = Li, Na atoms are located at the corner of the unit cell
with positions (0, 0, 0), Sr is present in the center of the unit cell with locations (0.5, 0.5, 0.5), and Cl atoms are connected at the center
position (0, 0.5, 0.5).
Examining a substance’s optimum lattice constants, bulk modulus B, ground state volume Vo, pressure derivative, and ground state
energy Eo are necessary when determining its structural properties. Each of those components is examined as a result of the volume
optimization procedure, which helps in system stabilization. GGA is used to incorporate exchange and correlation impacts into the
optimization process. The identification of various features of certain materials is greatly facilitated by this method. The volume
against energy parabolic curve, often referred to as the curve of optimization, is produced by using this technique and the Birch-
Murnaghan state equation to alter the energy values of various states concerning corresponding volumes. Fig. 2(a) and (b) depict
the energy versus volume curve for both compounds respectively. The analysis of such plots reveals a common pattern for all the
substances being studied. The graph demonstrates that when a unit cell’s energy falls, its volume rises steadily until it reaches its lowest
level, known as its ground state energy, which corresponds to a specific level of the unit cell’s volume. The unit cell’s volume rises
when its lattice constant is increased.
Table 1 shows the ground state volume (Eo ) for a specific unit cell volume. The conclusions of the current study cannot be compared
to any experimental or other theoretical data. The use of high k-points in the Brillouin zone (BZ) and the fact that a similar method of
using a significant number of k-points has been described in the past, however, give us confidence in the accuracy of our computed
data.

3.2. Elastic Properties

The elastic constants (ECs) of Cij can be examined to learn more about the substance’s mechanical properties. Because they explain
how a material responds to macroscopic stress, elastic constants are crucial for understanding the elastic properties [77]. Only three
elastic constants C11 , C12 , and C44 are needed in the cubic crystal structure to accurately explain the elastic characteristics. The work
being discussed makes use of the IRelast-package, inside the WIEN2K code. Elastic constants that follow the requirements for a cubic
system’s mechanical stability are; C44 > 0, C11 – C212 > 0, C12 < B < C11 , and (2C123+C11 ) > 0.
Our compounds are mechanically stable because the results we examined in this research show that they all satisfy the criteria
outlined above for mechanical stability. The bulk modulus, shear modulus, Young’s modulus (E), anisotropy factor (A), and shear
constants (G) can all be calculated adopting the relationships given by.
2C44
A= (1)
C11 − C12

9GB + G
E= (2)
3B

Fig. 1. The unit cell structure of LiSrCl3 and NaSrCl3 ternary halide perovskites.

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A. Jehan et al. Optik 287 (2023) 171088

Fig. 2. Structural optimization curve for (a) LiSrCl3 (b) NaSrCl3 ternary halide perovskites.

Table 1
Computed optimized structural properties of XSrCl3 (X = Li, Na), in which a0 is the optimized
lattice constant in Å, B shows bulk modulus in GPa, B′ represents the derivative of B in GPa, Eo is
energy at ground state in Ry and Vo display ground state volume in (a.u.)3.
Structural specification LiSrCl3 NaSrCl3

a0 5.74 5.73
B 20.56 20.59
B′ 4.63 4.635
Eo -9144.42 -9454.30
Vo 1222.09 1227.43

3B − 2G
ν= (3)
2(3B + G)

1
G = (Gν − GR ) (4)
2

1
Gν = (C11 − C12 + 3C44 ) (5)
5

5C44 (C11 − C12 )

GR = (6)
4C44 + 3(C 11 − C12 )
According to the calculated results in Table 2, NaSrCl3 has a bulk modulus that is higher than that of LiSrCl3 , which suggests that
NaSrCl3 is more resistant to changes in volume than LiSrCl3 when both compounds are compressed from both sides. It also implies that
NaSrCl3 is harder and possesses a high shear modulus (G), which allows it to withstand more transverse deformation than LiSrCl3 .
Furthermore, the ductility or brittleness of a material can also be determined by a variety of properties. The factors like Pugh’s ratio

Table 2
Simulated elastic parameters of XSrCl3 (X = Li, Na), which includes the elastic
constants Cij (C11, C12, and C44) in GPa, bulk modulus B in GPa, anisotropy factor
A, shear modulus G in GPa, elastic modulus E in GPa, Poisson’s ratio ʋ, and Pugh
ratio B/G.
Parameters LiSrCl3 NaSrCl3

C11 42.36 54.38

C12 4.59 -0.169
C44 4.94 4.22
B 20.56 20.59
A 0.26 0.47
G 8.812 17.47
E 23.13 40.8
v 0.31 0.169
B/G 2.33 1.17

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A. Jehan et al. Optik 287 (2023) 171088

(B/G), and Poisson’s ratio (v), must be taken into account to determine the compound’s brittle or ductile nature. A material is brittle
according to Pugh’s criteria if its ratio is less than 1.75 and ductile if 1.75 ˃ 1. According to the Frantsevich rule, Poisson’s ratio helps to
distinguish between brittleness and ductility in materials and has a critical value of 0.26. The value for brittle materials is less than 0.26
while for ductile behavior it is higher. The difference between C11 and C44 , which is a Cauchy’s pressure, is thought to constitute the
identity of ductility. It is believed that the identity of ductility is represented by the difference between C11 and C44 , or Cauchy’s
pressure. The substance is described as ductile if C11 - C44 is positive and as brittle if it is found to be negative.
When compared to the critical B/G ratio in the situation under discussion, the compounds have distinct values, 2.33 for LiSrCl3 and
1.17 for NaSrCl3 , respectively. It shows that LiSrCl3 is ductile while NaSrCl3 is brittle. Table 2 shows that the compound LiSrCl3 has a
Poisson value of 0.31 while NaSrCl3 has 0.169 which again confirms the ductile nature for LiSrCl3 and brittle for NaSrCl3 . The ma­
terials’ anisotropic properties can be used to predict the presence of micro-cracks in them. Moreover, for an isotropic material, A = 1,
whereas any value below or above 1 indicates anisotropy. A was found to have a value of 0.26 for LiSrCl3 and 0.47 for NaSrCl3,
respectively. Both compounds are anisotropic since A’s value deviates from 1, and the amount of variation reveals how anisotropic
factor. The bonding properties of a material are determined by the Cauchy pressure parameter (C12 - C44). Positive numbers
demonstrate ionic bonding, while negative values demonstrate covalent bonding. The negative Cauchy pressure values for the under
investigation demonstrate the covalent character of compounds.

3.3. Electronic properties

The energy band gap and density of states (DOS) of XSrCl3 (X = Li, Na)are examined to describe the electronic characteristics.

3.3.1. Band Structure

It is well established that the magnetic, electrical, and thermal properties of a material are all influenced by its band structure. To
take into account the effects of exchange and correlation, we adopted 2000 k-points from the mesh while applying TB-mBJ to
determine the electron band’s structure fitted with DOS. The expected electronic band structure of XSrCl3 (X = Li, Na) is shown in
Fig. 3(a) and (b). The calculated band structures and high symmetry direction fitted with DOS for both compounds are displayed in the
figures for the equilibrium volume of the first Brillion zone. In the band structure that is filled at absolute zero, the Fermi energy level is
expressed as EF, shown by dotted lines. The valence band describes the area below the Fermi level, whereas the conduction band
describes the portion above. The figures show that these compounds possess (R-Γ) indirect band gaps, with the conduction band
minima appearing at the “R” symmetry point and the valence band maxima being at the “Γ” symmetry position. The band gap energy

Fig. 3. Fitted band structures with DOS for (a) LiSrCl3 and (b) NaSrCl3 ternary chloroperovskites compounds.

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A. Jehan et al. Optik 287 (2023) 171088

for LiSrCl3 is 3.57 eV while for NaSrCl3 it is 3.62 eV, which expresses a wide band gap semiconductors behavior. Many energy storage
devices and the semiconducting industry can be considered applications for these materials depending on the expected electronic band
gap.
The density of states gives us information about the involvement of electronic states in the valence and conduction band (CB). Fig. 3
(a) & (b) displays a visualization of XSrCl3 (X = Li, Na) compounds’ partial density of states (PDOS), and total density of states
(TDOS). Fig. 3(a) shows that the valence band (VB) of LiSrCl3 contains Cl − p, Cl − d, Cl − f state, Sr − f, and Sr − d state, while Li has
no contribution in the VB. In the CB there is the contribution from Li-s and p orbital, Sr − d, and little contribution from Cl − f state.
Furthermore in the case of NaSrCl3 , the Cl − p, d, f, Sr − f, and Sr − p orbital contributed to the valence band but there is no involvement
of Li in the VB. In the conduction band Na − s and p states contributes, to the Sr − d state and there is little participation from the Cl − f
state.

3.4. Optical properties

The material’s optical attributes can be taken into consideration to properly address internal structure. To understand how sub­
stances behave when exposed to light and how that behavior relates to that light, we must learn about optical properties. The dielectric
function of a compound describes the entire reaction to an applied electromagnetic radiation field. To evaluate the optical attributes of
LiSrCl3 and NaSrCl3 up to an energy range of 15 eV, a dielectric function that is extremely complex is used. It is expressed as:
ε(ω) = ε1 (ω) + iε2 (ω) (7)
ε1(ω) is the real component and ε2 (ω)is the imaginary part ofε(ω). Fig. 4 shows the complex dielectric functionε(ω), in which the
real part describes polarization and represents a material’s storage capacity. An essential parameter known as the static dielectric
constant, represented by the symbolε(0), is the compound’s dielectric constant at zero frequency. It can be seen from the figures that
the ε1(ω) is starting from zero frequency limit achieved its maximum value then start decreasing and reaches below zero at a specific
frequency range. For NaSrCl3 , at 12 eV the negative real part shows the metallic nature. LiSrCl3 and NaSrCl3 have peaks ε1max in their
spectra of 3.5 at 6.1 eV and 4.5 at 6.6 eV, respectively.
Furthermore, the imaginary portion known asε2 (ω), closely refers to a substance’s electrical band structure and determines its
absorptive properties. According to the ε2 (ω)spectra shown in the figure, LiSrCl3 and NaSrCl3 both displayed maximum values of 2.9 at
7eV and 3.3 at 6.8 eV, respectively. Both compounds showed a broad range of absorption spectra, making them suitable for many
different optical applications. The complex dielectric function provides a basis for evaluating various optical properties like optical
conductivity, extinction coefficient, reflectivity and absorption coefficient, and refractive index.

3.4.1. Refractive Index

An optical feature that explains how light interacts with a material is its refractive index. The frequency of the light beam that is
incident on it determines it. Understanding an optical material’s refractive index, denoted by the symbol n(ω), is essential to using it in
photonic and optical systems. Fig. 5 shows the refractive index for LiSrCl3 and NaSrCl3 . The zero refractive index n(0) for LiSrCl3 is
1.49 for LiSrCl3 and 1.5 for NaSrCl3 . The curve attained its maximal value of 1.9 at 6.2 eV for LiSrCl3 and 2.1 at 6.6 eV for NaSrCl3 ,
beyond the zero frequency. The fact that the value increased beyond unity indicates that the photon’s speed slowed down as a result of
its interaction with the material’s electron.

Fig. 4. The real and imaginary part of the Dielectric Function for XSrCl3 (X = Li, Na).

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A. Jehan et al. Optik 287 (2023) 171088

Fig. 5. Refractive Index for XSrCl3 (X = Li, Na).

3.4.2. Reflectivity
The analysis of the structure of the material surface depends critically on the optical properties. Reflectivity, also referred to as the
reflection coefficient, is the proportion of incident power to reflected power, as given by R(ω). Fig. 6 expresses the reflectivity for both
compounds. It is observed that the reflectivity starts from 0.04 at zero frequency limit and obtained its maximum of 0.44 at 13.5 eV for
LiSrCl3 and 0.48 at 13 eV for NaSrCl3 . The low reflection values show that the compounds under study have a significant deal of
interest for use in lenses.

3.4.3. Absorption Coefficient

How much light is absorbed by a substance per unit length is determined by its absorption coefficient, I(ω). Interband and intraband
transitions, as well as interactions between electrons and photons, cause absorption. Its coefficient of absorption determines how much
of the medium it penetrates. Lower absorption coefficient materials are transparent to light and ineffective absorbers, whereas higher
adsorption coefficient materials have a significant absorption capacity. The absorption coefficient for both compounds is illustrated in
Fig. 7. The figure demonstrates that the absorption begins from 0.9 eV for LiSrCl3 while 1 eV for NaSrCl3 . The highest value of ab­
sorption coefficient is 138.8 at 13 eV for LiSrCl3 and 129.3 at 13 eV for NaSrCl3 .
The present paper presents new findings or discoveries related to chloroperovskite compounds that have not been previously re­
ported. It involves new insights, data, or analyses that contribute to the existing body of knowledge. Chloroperovskites compounds
have shown great potential for various applications due to their unique properties. Notable applications of the interested chlor­
operovskites can be deemed in solar cells, light-emitting diodes, photo-detectors, x-ray imaging, optoelectronic devices, and sensing
and detecting.

4. Conclusion

The structural, electronic, elastic, and optical characteristics of XSrCl3 (X = Li, Na) are examined using DFT in the WIEN2K code.
The conclusions are:
From structural analysis, we have concluded that XSrCl3 (X = Li, Na) has a cubic and stable crystal structure. The optimized lattice
constants of 5.74 A0 and 5.73 A0 respectively, show that both have stable structures at the specified lattice constants. The IRelast
software was utilized to compute elastic constants and subsequently, the elastic characteristics to determine the elastic properties. Both
compounds exhibit a significant level of anisotropy, according to calculated results of anisotropic factor “A”. Several parameters are
used to identify elastic properties. It is concluded that LiSrCl3 is ductile while NaSrCl3 is brittle based on their observations. We
employed generalized gradient approximation to create the band’s structure of elements, taking into consideration 2000 k-points from
the mesh, to account for the impacts of exchange and correlation LiSrCl3 and NaSrCl3 have wide indirect energy band gaps with
semiconducting characteristics, respectively, of 3.57 eV and 3.62 eV, according to analyses of their band structures. These optical
features are explored in energy ranges of 0–15 eV. Both are photons-transparent, which proposes that they can be employed as lenses
and anti-reflection coatings dependent on their optical properties. To the extent that we know, this is the first systematic and coherent
computation of XSrCl3 (X = Li, Na) that offers a thorough understanding of these perovskites’ potential.

Declaration of Competing Interest

The authors declare that they have no conflict of interest.

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A. Jehan et al. Optik 287 (2023) 171088

Fig. 6. Reflectivity of XSrCl3 (X = Li, Na).

Fig. 7. Absorption Coefficient of XSrCl3 (X = Li, Na).

Data Availability

Data will be made available on request.

Acknowledgment

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University (Abha, Saudi Arabia) for
funding this work through Research Groups Program under grant number (RGP.2/71/44).

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