Journal of Superconductivity and Novel Magnetism

https://doi.org/10.1007/s10948-021-06049-9

ORIGINAL PAPER

Investigation of Structural, Electronics, Optical, Mechanical

and Thermodynamic Properties of ­YRu2P2 Compound
for Superconducting Application
Jalil Ur Rehman1 · Muhammad Usman1 · M. Bilal Tahir1 · Abid Hussain1 · Muhammad Rashid2

Received: 18 September 2021 / Accepted: 25 September 2021

© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2021

Abstract
The structural, electronic, optical, and thermodynamic properties of the ­YRu2P2 superconductor are investigated theoretically
using the CASTEP (Cambridge Serial Total Energy Package) code, which utilizes an ultra-soft pseudopotential USP plane
wave and a Perdew Burke Ernzerhof (PBE) exchange–correlation functional of the Generalized Gradient Approximation
(GGA). The evaluated value of the lattice parameters is found to be 4.84 Å. The band structure of the compound indicates
that this compound does not possess the band gap. The absence of the band gap suggests that the compound has a metallic
nature. The density of states (partial and total) verifies the findings obtained from band structure. The existence of strong
ionic contact between Ru–Ru atoms is shown by the negative value of the Mulliken population. The research has also been
done on the optical properties of the material to find out how it responds optically. The results of the elastic constant calcula-
tion show that the material is mechanically stable and brittle in its natural state. The positive value of AU indicates that the
compound is anisotropic. It is also revealed from the AG and AB values that the compound has anisotropic characteristics.
Vickers hardness value obtained for the compound demonstrates that it is relatively hard in nature. Along with the initial
elastic modulus calculation, the bulk, shear, and Young’s modulus are also determined. The existence of covalent character
in the compound is shown by the Poisson’s ratio. The thermal conductivity, melting point, and Dulong-Petit limit of the
material have all been determined to perform a more in-depth analysis of the material. The overlapping of the Fermi bands
shows that the material is a superconductor, and the material’s metallic nature suggests that it will be an excellent reflector
of incoming light.

Keywords  Structural properties · Electronics properties · Optical properties · Mechanical properties · Thermodynamic
properties · YRu2P2 compound · Superconducting application

1 Introduction days. The importance of the new materials which have a

high Tc has been increased as such materials can accom-
The electrical and mechanical properties of the T ­ hCr2Si2 modate the superconductivity. The T ­ hCr 2Si 2 type class
type superconductor have gained a lot of interest in the of materials is famous for accommodating the supercon-
recent years. This type of superconductors possesses ductivity because this class of materials usually possess
many unusual properties. The critical temperature (Tc) a high critical temperature [1, 2]. Sometimes, these com-
is a subject of interest for the researchers in the present pounds are also expressed by a general formula RT 2X 2
where R is taken from the rare earth elements, T belongs
to transition elements, whereas X is representing p-metal
* Jalil Ur Rehman atoms like boron, phosphorus, silicon, or germanium.
[email protected] This family is considered as a large family of the com-
1 pounds because it comprises of about 700 intermetal-
Department of Physics, Khwaja Fareed University
of Engineering and Information Technology, lic compounds. All the compounds of this whole fam-
Rahim Yar Khan, Pakistan ily exhibit fascinating physical and chemical properties
2
Department of Physics, Ghazi University, Dera Ghazi Khan, [3]. The compounds belonging to this class of material
Pakistan also exhibit heavy fermion behavior. The novel magnetic

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 Journal of Superconductivity and Novel Magnetism

properties are also observed in these materials. As these in Ba ­P d 2 As 2 compound. The study revealed that the
compounds contain the rare earth elements which make superconductivity temperature was increased to 3.85 K.
them to have complex interactions within the compound. This temperature is higher than the other Pd-based iso-
The presence of the 4f electrons in the valence bands structure superconductors [17].
has the significant effects on these complex interactions. We conducted first-principles calculations on the
However, the 4f electrons do not have a major impact ­Y Ru 2P 2 compound to get a better understanding of its
on the chemical bonding present in the compounds. structural, electronic, optical, mechanical, and ther-
Therefore, the atomic volumes, crystal structures of the modynamic properties. There has not been any other
compounds, and the strength properties are determined known  study of Y ­ Ru 2 P 2 , as far as we know. There-
by s, p, and d-electrons [4]. These fascinating behaviors fore, this study will be very helpful for future investi-
are caused by the 4f electrons confined in the valence gations and our results will also be verified by future
bands of some atoms. These behaviors are altered if we measurements.
change the compounds or add an alloy to the compounds.
The behavior is also affected even if we change the pres- 2 Computational Methodology
sure or temperature [2, 5]. The superconductivity also
has been observed in iron arsenide with the chemical The atomic configuration for the elements is as follows:
formula ­A Fe 2 As 2 where A represents potassium, cal- Y: ­1 s 2, ­2 s 2, ­2 p 6, ­3 s 2, ­3 p 6, ­3 d 10, ­4 s 2, ­4 p 6, ­4 d 1, and 5­ s 2;
cium, or strontium atoms [6, 7]. After the discovery of Ru: ­1 s 2, ­2 s 2, ­2 p 6, ­3 s 2, ­3 p 6, ­3 d 10, ­4 s 2, ­4 p 6, ­4 d 7, and 5­ s 1;
the superconductivity in iron arsenide, the ­ThCr2Si2 type and P: ­1s2, ­2s2, ­2p6, ­3s2, and ­3p3. For geometry optimi-
compounds have gained more attention of the research- zation and computation of the relative characteristics,
ers. As the group of Ru and Fe is the same in the periodic the Cambridge Serial Total Energy Package (CASTEP)
table of elements, it is reasonable to expect supercon- algorithm [18] was utilized. The planewave pseudo-
ductivity in Ru-based compounds as well. Therefore, a potential method, which was created in density functional
lot of research has also been done on the compounds theory (DFT), is used to solve the set of Kohn–Sham
involving Ru and the investigations show that these com- equations [19]. When implementing a periodic boundary
pounds also possess superconductivity [8–12]. Supercon- condition, Bloch’s theorem has been used to create an
ductivity has also been confirmed in other compounds extended plane wave basis set [20, 21]. In Vanderbilt-
like ­C eCu 2Si 2 which have a crystal structure similar to type ultrasoft formulations, the electron–ion potential is
­ThCr2Si2 type compounds. A study confirmed the pres- treated using first-principles pseudopotentials [22]. For
ence of the superconductivity in C ­ eCu 2Si 2 at a critical crystalline materials, the BFGS energy minimization
temperature of 0.5 K under the effect of the Pauli para- method has been shown to be the most effective [23]. The
magnetism [13]. Another experimental study was done electronic wave function and the resultant charge density
to investigate the critical temperature under the varia- have been calculated by using this technique. Further-
tion of the effective mass (m ∗) at the fermi level. The more, this study has been carried out by employing the
study found that Tc is highly dependent on the pressure. density mixing scheme [24, 25]. The Monkhorst–Pack
The value was found in the range of 0.768–2.41 K [14, method is used to acquire the unique k-points sample
15]. In another study, Ru-based ­ThCr2Si2 type compound integration over the first Brillouin zone [26]. A total of
­LaRu2As2 was studied to investigate the presence of the 400 eV is chosen as the value of the energy cutoff. The
superconductivity. The resistivity and magnetization k-points mesh was set to medium as 5 × 5 × 7. An overall
were also measured in this study in order to check out the energy difference of 2 × ­10−5 eV is maintained per atom.
critical temperature. The study found that the supercon- Ionic Hellmann–Feynman force is set to a maximum limit
ductivity exists in ­LaRu 2As 2 compound and the critical of 0.05 eV/Å. Throughout the calculations, the maxi-
temperature was found at 7.8 K. In another study, Ru was mum stress was maintained under 0.1 GPa. The maxi-
replaced with Pd and the compound was investigated for mum ionic displacement was kept within the range of
superconductivity. The structural characteristics of the 2 × ­10–3 Å. The energy tolerance per atom was also taken
materials were investigated using synchrotron X-ray dif- into account, and the SCF tolerance was set to medium.
fraction in this research. To get the value of Tc, a number An Ultra-soft USP plane-wave Perdew Burke Ernzerhof
of other characteristics, including specific heat capacity, (PBE) exchange correlation functional of Generalized
resistivity, and magnetic susceptibility, were also cal- Gradient Approximation (GGA) has been utilized to
culated. This study found the bulk superconductivity in evaluate the structural, electronic, optical, mechanical,
­LaPd2As2 can be meet at a Tc of 1 K [16]. In L ­ aPd2As2, and thermodynamic properties of Y ­ Ru2P2 superconduct-
La was replaced with Ba, and then, the compound was ing compound. The number of steps used to calculate
studied to check the presence of the superconductivity elastic constants was set to four for each strain. In the

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Journal of Superconductivity and Novel Magnetism

Fig. 1  Unit cell of Y
­ Ru2P2

present study, 0.003 was chosen as the value of maximum Moreover, the compound is hard, brittle, and has an ani-
strain amplitude. The maximum ionic displacement dur- sotropic behavior in nature whose details are given in
ing calculation of elastic constants was taken 4 × ­10−4 Å. Sect. 3.4. We did not find in literature any theoretical
For the computation of elastic constants, the difference or experimental data of this compound for comparison.
in total energy per atom was kept  within 4 × ­1 0 −6   eV The results of this study will be valuable to the future
and the maximum ionic Hellmann–Feynman force was research, whether that is theoretical or experimental, and
kept within 0.01 eV/Å. the results of our computations will also be confirmed
by the subsequent study.

3 Results and Discussions

3.1 Structural Analysis

The superconducting compound Y ­ Ru 2P 2 has a tetrago-

nal structure in which α = β ≠ γ as shown in Fig. 1. The
space group of the structure of the ternary intermetal-
lic compound is I4/mmm (139). This superconductor
belongs to T­ hCr 2Si 2-type crystal structure with atomic
positions (0.0, 0.0, 0.0) for Y, (0, 0.5, 0.25) for Ru, and
(0, 0, 0.3593) for P. The lattice parameters for Y ­ Ru 2P 2
are found to be a = b = c = 4.84 Å. We took the unit cell
of the compound Y ­ Ru 2P 2 for our investigations whose
volume can be determined by taking the cube of the
determined lattice parameters. The volume of the unit
cell has been determined to be 113.38 Å 3 . To check
some characteristics of the compound, we also have
evaluated the elastic constants. By studying the elastic Fig. 2  Band structure of ­YRu2P2
constants, this structure is found mechanically stable.

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 Journal of Superconductivity and Novel Magnetism

Fig. 3  TDOS of ­YRu2P2 Fig. 4  PDOS of ­YRu2P2

3.2 Band Structure and Density of States The main peak of TDOS of ­YRu2P2 appears at − 0.84 eV,
while some other peaks also appear at − 5.22, − 3.923, 2.89,
The band structure and the density of states are computed and 6.72 eV. The PDOS of ­YRu2P2 is shown in Fig. 4. In
to investigate the electronic properties of the compound. PDOS, the p-state of ­YRu2P2 plays a dominant role. The
The Mulliken population also has been analyzed. To better main peak for s-state appears at − 12.53 eV and for p-state
comprehend the band structure, we may use the density of appears at − 6.25 eV, while the d-state appears at − 1.39 eV.
states (total and partial). Figure 2 shows the band structure, Moreover, the Mulliken population analysis has also been
whereas Figs. 3 and 4 illustrate TDOS and PDOS, respec- done for our compound and its values are shown in Table 1.
tively. A band gap is a space in a material’s band structure For further investigation of the Y ­ Ru2P2 superconduc-
where electrons cannot exist. In order to distinguish the vari- tor, the Mulliken atomic population has been determined.
ous characteristics of a material, the presence or absence of a The chemical bonding in materials may be investigated
band gap is important. The insulating, conducting, or semi- with the help of Mulliken atomic population [28]. When
conducting behavior of a material can be decided by investi- the bond population value is small, the material is ionic.
gating the size of the band gap of that material [27]. Further, If the bond population has a value of 0, it indicates that
the band gap may be split into two types: direct and indi- the material is entirely ionic. The value of bond popula-
rect bands. We may determine the band gap nature through tion greater than zero indicates that the covalent charac-
the analysis of the valence band maximum (VBM) and the ter is increasing in the compound [29]. Table 1 presents
conduction band minimum (CBM). Nature of the band gap the results obtained from the analysis of Mulliken atomic
will be direct if the VBM and CBM are exactly on the same population for ­YRu2P2. It is clear from the table that there
point, while it is indirect when they are not precisely on the is a positive charge on P and Y atoms, while a negative
same point. As indicated by the red line in Fig. 1, the Fermi charge is present on Ru atoms. The presence of the charge
level is adjusted to 0  eV. The difference between VBM in this manner indicates the charge transfer from P and
and CBM is known as the band gap. However, in our case, Y towards Ru atoms. The value of the charge transferred
VBM and CBM overlap with each other and there exists no is equal to 0.54e in case of ­YRu2P2 superconductor. This
band gap, i.e., the value of band gap is zero which shows value indicates that there is an effective valence state of
that our compound has a metallic nature. The absence of ­P0.04Y0.92Ru−0.54 for ­YRu2P2 superconductor. According to
the band gap also suggests that the material will serve as a Table 1, the bond population for Ru–Ru bonds is negative,
superconductor. The TDOS of ­YRu2P2 is shown in Fig. 3. indicating a significant ionic contact between Ru–Ru atoms
in the ­YRu2P2 superconductor.

Table 1  Analysis of Mulliken Species d p s Total Bond Charge (e) Population Length (Å)
atomic populations of ­YRu2P2
P 0.00 3.28 1.68 4.96 P-P 0.04 0.15 2.34
Ru 7.36 6.69 2.49 16.54 Ru–Ru  − 0.54  − 3.67 2.79
Y 1.89 6.04 2.15 10.08 P-Y 0.92 0.13 2.70

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Journal of Superconductivity and Novel Magnetism

Fig. 5  Relative investigation of optical properties

3.3 Optical Properties electromagnetic wave or light interacts with the matter; i.e.,
the optical characteristics are a consequence of the interac-
The absorption coefficient, reflectivity, refractive index n tion between wave and matter. Moreover, all of these prop-
and refractive index k, energy loss function real and imagi- erties depend upon frequency. All the determined optical
nary portions of the dielectric function, and conductiv- properties for ­YRu2P2 are shown in Fig. 5. Because these
ity were computed to investigate the optical behavior of properties are interconnected with one another, the complex
­YRu2P2. These characteristics come into being when an dielectric function ε(ω) is employed here.

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 Journal of Superconductivity and Novel Magnetism

𝜀(𝜔) = 𝜀1 (𝜔) + i𝜀2 (𝜔) (1) 3.4 Mechanical Properties

ε1(ω) gives the real value of dielectric function, which is The material’s mechanical characteristics are well under-
known as the real component, while the complex counter- stood by the elastic constants of the material. Here, we
part is given by ε2(ω), which is known as the imaginary have determined six elastic constants for the tetragonal
part. The polarization in the material is represented by ε1(ω), structure of Y­ Ru2P2 to investigate its mechanical behav-
whereas the energy dissipation related to the material is rep- ior. The elastic constants are useful in determining the
resented by ε2(ω). The refractive index n(ω), energy loss mechanical stability, isotropy/anisotropy, ductility/brit-
L(ω), absorption coefficient I(ω), and reflectivity R(ω) were tleness, etc. The evaluated six elastic constants for the
determined using the following formulae [30]: tetragonal structure of ­YRu2P2 are given in the Table 2.
1∕2
The following criteria may be used to assess the
n(𝜔) = [𝜀1 (𝜔)∕2 + {𝜀12 (𝜔) + 𝜀12 (𝜔)}1∕2 ∕2] (2) mechanical stability of the tetragonal structure [31]:
C11 > 0, ­C44 > 0, ­C33 > 0, ­C66 > 0
L(𝜔) = −Im 𝜀(𝜔)−1 = 𝜀2 (𝜔)∕𝜀1 (𝜔)2 + 𝜀2 (𝜔)2
( )
(3) C11 + ­C33—2C13 > 0, ­C11—C12 > 0
2(C11 + ­C12) + ­C33 + ­4C13 > 0
The superconducting compound Y ­ Ru2P2 meets the sta-
1∕2
I(𝜔) = 21∕2 𝜔[{𝜀12 (𝜔) + 𝜀12 (𝜔)1∕2 − 𝜀1 (𝜔)}] (4) bility requirements which shows that it is mechanically
stable in its natural state. The various mechanical proper-
R(𝜔) = [(n + ik − 1)∕(n + ik + 1)] (5) ties, such as the Young’s modulus E, the bulk modulus B,
the shear modulus G, and the Poisson’s ratio, have been
Figure 5a illustrates the graph of absorption coefficient calculated using the Voigt-Reuss-Hill (VRH) averaging
graph. The maximum absorption peak occurs at 10.18 eV. technique [32]:
The compound also shows some peaks of absorption at
27.18 and 43.45 eV. It is also observed that the absorp- By = (2C11 + 2C12 + C33 + 4C13 )∕9 (6)
tion coefficient possesses zero value at 0  eV. Figure  5b And
shows the graph of reflectivity of Y­ Ru2P2 where the maxi-
mum peak appears at 19.19 eV. Another peak of reflectiv- BR = C2 ∕M (7)
ity also appears at 28.02 eV. The static value of reflectiv-
ity is observed as 0.79. The static value of absorption was The above given terms are used in determining the bulk
observed zero, while reflectivity has a maximum static value modulus B. Similarly, Gv and GR are required to calculate
which shows that reflectivity has maximum value where the the shear modulus G which can be determined as
value of absorption is minimum. Figure 5c shows that the Gv = [(M + 3C11 − 3C12 + 12C44 + 6C66 )∕30] (8)
maximum peak in refractive index (n) occurs at 2.01 eV and
in refractive index (k) at 4.39 eV. The static value of refrac- and
tive index is 13.98 and 2.48 for (n) and (k) respectively. The
plot of the dielectric function in Fig. 5d shows the high- GR = (15)∕[(18Bv ∕C2 ) + {6 + (C11 − C12 )} + (6∕C44 ) + (6∕C66 )]
(9)
est peak of dielectric function at 3.52 and 0.41 eV for real
2
and imaginary parts, respectively. The conductivity plot for M and C given in Eqs. (8) and (9), respectively, can be
both real and imaginary portions is shown in Fig. 5e. For calculated as
the real and imaginary components of the conductivity, the M = [C11 + C12 + 2C33 − 4C13 ]
maximum peak occurs at 0.92 and 6.41 eV, respectively. The
static value of conductivity is 0.084 for the real part of con-
C2 = C11 + C12 C33 − 2(C13 )2
( )
ductivity. Figure 5f illustrates the function of energy loss.
The maximum peak of the loss function appears at 20.25 eV,
The arithmetic mean of B and G gives the bulk and shear
and the static value is zero for energy loss function.
modulus. This mean can be calculated as

Table 2  The evaluated values of Compound Calculated elastic constants

elastic constants of Y
­ Ru2P2
C66 C44 C33 C13 C12 C11

YRu2P2 141.75 85.48 220.38 85.33 114.89 309.31

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Journal of Superconductivity and Novel Magnetism

Table 3  Calculated bulk modulus B, shear modulus G, Young’s modulus E, B/G ratio, Poisson’s ratio v, elastic anisotropy AU, and Vickers hard-
ness Hv of ­YRu2P2 superconductor
Compound B (GPa) G (GPa) E (GPa) B/G v AU Hv (GPa)

YRu2P2 153.7 97.13 240.69 1.58 0.24 0.27 43.11

The calculated value of Hv shows that the material is hard

B = 1∕2(BR + Bv ) (10)
in nature as Hv has a high value.
If the bulk modulus B has a large value, it shows that the
G = 1∕2(GR + Gv ) (11) material is hard [35]. The bulk modulus B possesses a high
Using the relations as given below, we can compute Young’s value for our compound which suggests that ­YRu2P2 super-
modulus (E) and Poisson’s ratio (v): conductor is hard in nature. The values of B and Hv are used
to determine the material’s hardness, and both show that
E = [9BG∕(3B + G)] (12) the material is naturally hard. In Table 3, the shear modulus
and the elastic modulus are given in gigapascal. The Pugh’s
v = [(3B − 2G)∕2(3B + G)] (13) ratio is helpful in determining the ductility or brittleness of
the material. To get the value of Pugh’s ratio, we divide the
Using the following equation, we can determine the crystal’s bulk modulus (B) by the shear modulus (G) of the mate-
anisotropic characteristics. [33]: rial. Sometimes, this value is also known as the (B/G) ratio.
The material is defined as the brittle if the Pugh’s ratio is
Au = 5Gv − GR + Bv + BR − 6 (14)
( ) ( )
less than 1.75, and it is ductile if the Pugh’s ratio is greater
If AU is 0, the material is fully isotropic, whereas a number than 1.75 [36]. The Pugh’s ratio of our compound is less
greater than zero indicates that the material is anisotropic. than 1.75, demonstrating that the superconductor Y ­ Ru2P2
The value of AU is higher than zero in Table 3, suggesting is brittle. The Poisson’s ratio is useful in evaluating whether
that the compound is anisotropic. Additionally, we derived the forces in the compounds are covalent or ionic [37]. The
shear and bulk moduli anisotropy indices (AG and AB) to Poisson’s ratio is 0.25 when there exist perfect ionic inter-
compare our results to those predicted by AU. This scheme actions [38]. The Poisson’s ratio is 0.24 for our compound,
was suggested by Chung and Buessen as follows [34]: indicating that the crystal is not completely ionic.

AG = (Gv − GR )∕(Gv + GR ) (15)

3.5 Thermodynamic Properties
AB = (Bv − BR )∕(BV + BR ) (16) The thermodynamic characteristics are essential to the
The material is completely anisotropic when AB and AG are understanding of many phenomena that take place in a crys-
equal to 1, and completely isotropic when they are equal tal structure. This section examines the Debye temperature,
to zero. For our superconductor, the calculated value of thermal conductivity, melting point, and Dulong-Petit limit
AG = 0.02 and AB = 0.01 demonstrating again an anisotropic of the ­YRu2P2 superconductor. Tables 4 and 5 summarize
behavior. the derived values. The normal mode of vibration has its
Chen et al. have suggested a criterion to check out the maximum value at a temperature θD, which is known as the
hardness of a material which is given in Eq. (17). We have Debye temperature. Different thermodynamic properties of
used this criterion to check the hardness of our material. The materials, such as melting point, specific heat, and thermal
formula suggested by Chen et al. is given as expansion, may be measured using the Debye temperature.
There are different ways to calculate the Debye temperature,
Hv = 2(K 2 G)
0.858
−3 (17) but we have calculated it with the help of elastic constants

where K = G/B.

Table 5  The evaluated minimum thermal conductivity Kmin, melting

Table 4  The evaluated values of ρ (g/cm3), vt, vl, vm, and θD of temperature Tm, and the Dulong-Petit limit of Y
­ Ru2P2 superconductor
­YRu2P2
Compound Kmin ­(Wm−1 ­K−1) Tm (K) Dulong-Petit limit (J/
Compound ρ (g/cm3) vt (Km/s) vl (Km/s) vm (Km/s) θD (K) mole K)

LaRu2Sb2 7.406 3.62 6.18 0.928 110 YRu2P2 0.21 1612.5 124.66

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 Journal of Superconductivity and Novel Magnetism

that are already evaluated. To determine the Debye tempera- 4 Conclusion

ture, the following equation is used [39]:
The superconducting compound ­YRu2P2 has been studied in
𝜃D = h∕kB [(3n∕4𝜋)(NA 𝜌∕M)]1∕3 × vm (18) detail for the first time by performing first-principles calcula-
The constants h, kB, and NA stand for Planck’s constant, tions on its structural adjustment, band gap, optical response,
Boltzmann’s constant, and Avogadro’s number, respectively, mechanical, and thermodynamic properties. All computa-
while M is the compound's molecular weight, n is the num- tions are performed using the CASTEP code, which employs
ber of atoms in the molecule, and ρ is the compound's mass DFT and the PBE-GGA exchange–correlation functional,
density. Furthermore, vm, on the other hand, is defined as as well as the USP plane wave. The electronic band struc-
the average velocity of the sound, and can be determined as ture of the compound has no band gap, suggesting that it is
metallic. The overall density of states and partial density of
vm = [(1∕3)(2∕v3t + 1∕v3l )]
−1∕3
(19) states have been examined to ensure that they are compatible
with the calculation of the electronic band structure. The
In the above equation, vt is representing the transverse presence of significant ionic contact between Ru–Ru atoms
wave velocity, while vl shows the longitudinal wave veloc- is indicated by the negative value of the Mulliken popula-
ity. These velocities can be calculated using (20) and (21) tion. The material’s optical characteristics were investigated
given below: in order to determine its optical response. The material is
mechanically stable and brittle by nature, as determined by
vl = [(3B + 4G)∕3𝜌]1∕2 (20) the study of elastic constants. The value of AU indicates that
the compound is naturally anisotropic. The computed values
And
of AG and AB also confirm the anisotropic nature of the com-
vt = (G∕𝜌)1∕2 (21) pound. The Vickers hardness indicates that the compound
is naturally hard to some extent. Additionally, we also com-
Thermal conductivity describes how well a substance puted the Young’s modulus, bulk modulus, and shear modu-
transmits heat energy from one place to another. Kmin is an lus. Hardness of the material is also verified by the value of
important characteristic since it is directly linked to the use the bulk modulus. The covalent character in the compound
of high-temperature materials [40]. The minimum thermal is suggested by the Poisson’s ratio. Moreover, to study the
conductivity of the Y
­ Ru2P2 superconductor is determined in material’s thermodynamic characteristics, the thermal con-
this work by using the following expression [41]: ductivity, melting point, and Dulong-Petit limit have been
determined. The presence of an overlapping of some bands
Kmin = KB vm (M∕n𝜌NA )−2∕3 (22) at the Fermi level indicates that the material may be utilized
where KB represents the Boltzmann constant, vm represents as a superconductor. Moreover, the metallic structure of the
the average sound velocity, M represents the molecular mass, compound indicates that it will be an excellent reflector for
n represents the number of atoms in a molecule, and NA the incident light.
represents Avogadro’s number. Kmin of ­YRu2P2 determined
using Eq. (22) is shown in Table 5. Equation (23) may be
used to determine the melting point of tetragonal compounds
References
[42].
1. Ganesanpotti, S., Yajima, T., Nakano, K., Nozaki, Y., Yamamoto,
(23)
[ ]
Tm = 354 + 4.5(2C11 + C33 ) ∕3 T., Tassel, C., Kageyama, H.: Superconductivity in LaPd2As2
with a collapsed 122 structure. J. Alloy. Compd. 613, 370–374
The melting temperature of ­YRu2P2 was determined, and (2014)
the findings are shown in Table 4. At high temperatures, 2. Buschow, K.H.J.: Intermetallic compounds of rare-earth and 3d
the anharmonic effect of specific heat at constant volume is transition metals. Rep. Prog. Phys. 40(10), 1179 (1977)
3. Banu, I.S., Rajagopalan, M., Yousuf, M., Shenbagaraman, P.:
reduced to a point approaching the Dulong-Petit limit. The Electronic and bonding properties of ANi2P2 (A= Ca, Sr, Ba). J.
following relationship may be used to calculate the Dulong- Alloy. Compd. 288(1–2), 88–95 (1999)
Petit limit of a solid [43]: 4. Söderlind, P., Turchi, P. E. A., Landa, A., & Lordi, V.: Ground-
state properties of rare-earth metals: an evaluation of density-
Dulong − Petit limit = 3n NB KB (24) functional theory. J. Phys. Condensed Matter 26(41), 416001
(2014) 
In Eq. (24), NA stands for Avogadro’s number, and KB stands 5. Anand, V. K., Kim, H., Tanatar, M. A., Prozorov, R., & Johnston,
for Boltzmann’s constant. The predicted Dulong-Petit limit D. C.: Superconducting and normal-state properties of A Pd 2 As
2 (A= Ca, Sr, Ba) single crystals. Phys. Rev. B. 87(22), 224510
for ­YRu2P2 is given in Table 5. (2013)

13

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Journal of Superconductivity and Novel Magnetism

6. Rotter, M., Tegel, M., & Johrendt, D.: Superconductivity at 25. Alfe, D.: Ab initio molecular dynamics, a simple algorithm for
38 K in the iron arsenide (Ba 1− x K x) Fe 2 As 2. Phys. Rev. charge extrapolation. Comp. Phys. Commun. 118, 31–33 (1999)
Lett. 101(10), 107006 (2008)  26. Monkhorst, H.J., Pack, J.D.: Special points for Brillouin-zone
7. Sasmal, K., Lv, B., Lorenz, B., Guloy, A. M., Chen, F., Xue, Y. Y., integrations. Phys. Rev. B 13, 5188 (1976)
& Chu, C. W.: Superconducting Fe-based compounds (A 1− x Sr 27. Hoat, D.M., Silva, J.R., Blas, A.M.: First principles study of struc-
x) Fe 2 As 2 with A= K and Cs with transition temperatures up to tural, electronic and optical properties of perovskites CaZrO3 and
37 K. Phys. Rev. Lett. 101(10), 107007 (2008) CaHfO3 in cubic phase. Solid State Commun. 275, 29–34 (2018)
8. Meisner, G. P.: Superconductivity and magnetic order in ternary 28. Gorelsky, S. I., & Lever, A. B. P.: Electronic structure and spec-
rare earth transition metal phosphides. Physica B+ C 108(1–3), tra of ruthenium diimine complexes by density functional theory
763–764 (1981) and INDO/S. Comparison of the two methods. J. Organometal.
9. Jeitschko, W., Glaum, R., & Boonk, L.: Superconducting Chem. 635(1–2), 187–196 (2001) 
LaRu2P2 and other alkaline earth and rare earth metal ruthenium 29. Segall, M.D., Shah, R., Pickard, C.J., Payne, M.C.: Population
and osmium phosphides and arsenides with ThCr2Si2 structure. J. analysis of plane-wave electronic structure calculations of bulk
Solid State Chem. 69(1), 93–100 (1987)  materials. Phys. Rev. B 54(23), 16317–16320 (1996)
10. Barz, H., Ku, H. C., Meisner, G. P., Fisk, Z., & Matthias, B. T.: 30. Terki, R., Feraoun, H., Bertrand, G., Aourag, H.: Full potential
Ternary transition metal phosphides: high-temperature supercon- calculation of structural, elastic and electronic properties of
ductors. Proceedings of the National Academy of Sciences, 77(6), BaZrO3 and SrZrO3. Physica status solidi (b) 242(5), 1054–1062
3132–3134. I. Shirotani, T, Uchiumi, K, Ohno et al., “Supercon- (2005)
ductivity of filled skutterudites LaRu4As12 and PrRu4As12”, 31. Piskunov, S., Heifets, E., Eglitis, R.I., Borstel, G.: Bulk properties
Phys. Rev. B 56 (1997) 7866–7869 (1980)  and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites:
11. Meisner, G.P., Ku, H.C., Barz, H.: Superconducting equiatomic an ab initio HF/DFT study. Comput. Mater. Sci. 29(2), 165–178
ternary transition metal arsenides. Mater. Res. Bull. 18(1983), (2004)
983–991 (1983) 32. Hill, R.: The elastic behaviour of a crystalline aggregate. Proceed-
12. Barz, H., Ku, H.C., Meisner, G.P., Fisk, Z., Matthias, B.T.: Ter- ings of the Physical Society. Sect. A, 65(5), 349 (1952) 
nary transition metal phosphides: high-temperature superconduc- 33. Ranganathan, S. I., Ostoja-Starzewski, M.: Universal elastic ani-
tors. Proc. Natl. Acad. Sci. 77(6), 3132–3134 (1980) sotropy index. Physical Rev. Lett. 101(5), 055504 (2008)
13. Aliev, F.G., Brandt, N.B., Moshchalkov, V.V., Chudinov, S.M.: 34. Chen, X.Q., Niu, H., Li, D., Li, Y.: Modeling hardness of poly-
Superconductivity in CeCu2Si2. Solid State Commun. 45(3), crystalline materials and bulk metallic glasses. Intermetallics
215–218 (1983) 19(9), 1275–1281 (2011)
14. Vargoz, E., Jaccard, D., Genoud, J.Y., Brison, J.P., Flouquet, J.: 35. Fast, L., Wills, J.M., Johansson, B., Eriksson, O.: Elastic con-
Upper critical field of CeCu2Si2 at very high pressure. Solid State stants of hexagonal transition metals: Theory. Phys. Rev. B 51(24),
Commun. 106(9), 631–636 (1998) 17431 (1995)
15. Rauchschwalbe, U., Ahlheim, U., Steglich, F., Rainer, D., Franse, 36. Pugh, S. F.: XCII. Relations between the elastic moduli and the
J.J.M.: Upper critical magnetic fields of the heavy fermion super- plastic properties of polycrystalline pure metals. The London,
conductors CeCu 2 Si 2, UPt 3, and UBe 13: comparison between Edinburgh, and Dublin Philosophic. Magaz J. Sci. 45(367), 823–
experiment and theory. Zeitschrift für Physik B Condensed Matter 843 (1954) 
60(2–4), 379–386 (1985) 37. Cao, Y., Zhu, J., Liu, Y., Nong, Z., Lai, Z.: First-principles stud-
16. McMillan, W.L.: Transition temperature of strong-coupled super- ies of the structural, elastic, electronic and thermal properties of
conductors. Phys. Rev. 167(2), 331 (1968) Ni3Si. Comput. Mater. Sci. 69, 40–45 (2013)
17. Guo, Q., Yu, J., Ruan, B. B., Chen, D. Y., Wang, X. C., Mu, Q. 38. Pisani, C. (Ed.).: Quantum-mechanical ab-initio calculation of the
G., ... & Ren, Z. A.: Superconductivity at 3.85 K in BaPd2As2 properties of crystalline materials (Vol. 67). Springer Science &
with the ThCr2Si2-type structure. EPL (Europhys. Lett.), 113(1), Business Media. (2012)
17002 (2016) 39. Hohenberg, P., Kohn, W.J.P.R.: Density functional theory (DFT).
18. Segall, M., Probert, M., Pickard, C., Hasnip, P., Clark, S., Refson, Phys. Rev 136, B864 (1964)
K., Yates, J.R., Payne, M.: First principles methods using CASTEP. 40. Karaca, E., Karadaǧ, S., Tütüncü, H.M., Srivastava, G.P., Uǧur,
Z. Kristallogr. 220, 567–570 (2005) Ṣ: First-principles investigation of superconductivity in the body-
19. Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., Joannopoulos, centred tetragonal. Phil. Mag. 96(19), 2059–2073 (2016)
J.D.: Iterative minimization techniques for ab initio total energy 41. Shen, Y., Clarke, D. R., & Fuierer, P. A.: Anisotropic thermal con-
calculations – molecular-dynamics and conjugate gradients. Rev. ductivity of the aurivillus phase, bismuth titanate (Bi 4 Ti 3 O 12):
Mod. Phys. 64, 1045–1097 (1992) A natural nanostructured superlattice. Appl. Phys. Lett. 93(10),
20. Marzari, N., Vanderbilt, D., Payne, M.C.: Ensemble density func- 102907 (2008) 
tional theory for ab initio molecular dynamics of metals and finite- 42. Clarke, D.R.: Materials selection guidelines for low thermal
temperature insulators. Phys. Rev. Lett. 79, 1337–1340 (1997) conductivity thermal barrier coatings. Surf. Coat. Technol. 163,
21. Bloch, F.: Über die Quantenmechanik der Elektronen in Kristall- 67–74 (2003)
gittern. Z. Phys. 52, 555–600 (1928) 43. Alouani, M., Albers, R.C., Methfessel, M.: Calculated elastic con-
22. Vanderbilt, D.: Soft self-consistent pseudopotentials in a general- stants and structural properties of Mo and MoSi 2. Phys. Rev. B
ized eigenvalue formalism. Phys. Rev. B 41, 7892–7895 (1990) 43(8), 6500 (1991)
23. Fischer, T.H., Almlof, J.: General methods for geometry and wave
function optimization. J. Phys. Chem. 96, 9768 (1992) Publisher's Note Springer Nature remains neutral with regard to
24. Kresse, G., Furthmuller, J.: Efficient iterative schemes for ab initio jurisdictional claims in published maps and institutional affiliations.
total-energy calculations using a plane-wave basis set. Phys. Rev.
B 54, 11169–11186 (1996)

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