Properties Of Alkaline-earth Metals Research Articles

DFT study of electronic and nonlinear optical properties of alkaline earth metals and superalkalis doped all-cis-1, 2, 3, 4, 5, 6-hexafluorocyclohexane as an efficient excess electron system

Continual advancements are being pursued to discover innovative strategies for developing materials with remarkable nonlinear optical (NLO) response. Herein, electronic, geometric, thermodynamic and NLO properties of excess electron systems based on stacked Janus dimer, all-cis-1,2,3,4,5,6-hexafluorocyclohexane (C6H6F6)2 are thoroughly investigated. The excess electron systems are designed by doping alkaline earth metals (AEMs) on fluorine face and superalkalis on hydrogen face of Janus dimer. The higher values of vertical ionization energies (VIE) and interaction energies (Eint), confirm the electronic and thermodynamic stabilities of the designed complexes, respectively. Natural bond orbital (NBO) analysis is performed, and the excess electron character of the complexes is confirmed through frontier molecular orbital (FMO) analysis by highest occupied molecular orbital (HOMO) iso-densities. FMO shows a significant decrease in energy gaps (Egap) of the complexes (i.e., Eg = 1.80–3.12 eV), compared to the stacked Janus dimer (i.e., Eg = 9.41 eV). The transparency of the complexes to UV region is confirmed through UV–vis analyses, revealing their maximum absorption in visible and near-IR regions. The higher NLO response of the designed excess electron systems is further proved by the greater values of first hyperpolarizability (β o ) i.e., up to 1.70 × 106 au. Moreover, the time dependent-density functional theory (TD-DFT) computations and two-level model are employed to investigate the controlling factors of hyperpolarizability, illustrating the contribution of transition energy (∆E3), change in dipole moment (∆μ) and oscillator strength (f o ) in controlling the β o . Ab-initio molecular dynamics (AIMD) simulation further confirm that the designed superalkalide complexes are kinetically and thermally stable. The thorough investigation of these excess electron systems proves them an appropriate candidate for NLO applications.

Influence of local structure and metal-oxygen hybridization on the electrical and magnetic properties of alkaline earth metal (Mg2+, Ca2+, Sr2+) substituted LaFeO3 ceramics

Pristine and alkaline-earth metal-substituted LaFeO3 (La1−xAxFeO3−δ; x = 0 and 0.2; A = Mg2+, Ca2+, and Sr2+) sintered ceramics are prepared from nanoparticles synthesized via a low-temperature citrate sol–gel technique. X-ray diffraction studies confirm the formation of a phase-pure LaFeO3 structure without any secondary phases for all the La1−xAxFeO3−δ compositions. LaFeO3 and La0.8Mg0.2FeO3−δ ceramics show Raman active modes related to La vibration, oxygen octahedral tilting, bending, and stretching. The optical bandgap is estimated to be 2.34 eV for pure LaFeO3 and reduces to 2.23 eV for La0.8Mg0.2FeO3−δ ceramics. On the contrary, La0.8Ca0.2FeO3−δ and La0.8Sr0.2FeO3−δ ceramics show no features in Raman spectra, consistent with the observation of metallic nature and diffuse band edge without any indication of sharp band edge noted. X-ray absorption spectroscopy (XAS) studies on La-L3 and Fe-K-edges confirm the oxidation states of La3+ and Fe3+ in all these ceramics. Local structural distortions and formation of oxygen vacancies in La0.8A0.2FeO3−δ (A = Mg2+, Ca2+, and Sr2+) ceramics are discerned from XAS structure analysis compared to the pristine LaFeO3 ceramics. Magnetic measurements of La1−xAxFeO3−δ reveal weak ferromagnetic nature except for La0.8Mg0.2FeO3−δ, which shows a large magnetization of 4.6 (6.7) emu/g at 300 (5) K. The ferromagnetic behavior of La0.8Mg0.2FeO3−δ ceramics seems to originate from the modification of hybridization between Fe(3d)–O(2p), La(5d)–O(2p), and Fe(4sp)–O(2p) orbitals. An anomalous magnetic transition observed only in zero-field-cooled curves at 88 K in La0.8Ca0.2FeO3−δ and La0.8Sr0.2FeO3−δ ceramics is correlated to the formation of new electronic states containing O 2p character as discerned from pre-peak O-K-edge.

Alkaline earth metal substitutional doped C20: a density functional study

Exploring the structure and electronic properties has become a very interesting subject for nanomaterial application in many fields. This study presents a comprehensive density functional theory exploration of structure and electronic properties of alkaline earth metal (Be, Mg, and Ca) substitutional doped C20 fullerene. The study shows that MC19 (M = Be, Mg, and Ca) cage has elongated M–C bond lengths and expanded C–M–C bond angles. The Be in BeC19 gains a modest charge, while Mg in MgC19 and Ca in CaC19 donate charge. The most amazing result is that MC19 has very large energy gap, which indicates their higher stabilities than C60, and further proved by the larger hardness of MC19 than that of C20. Importantly, the physical interaction mechanism between M and the cage are different for three MC19 structures, which can be proved by the frontier orbital wavefunction and total density of states. The chemical potential values of C20 are larger than that of MC19, indicating their weaker ability to contain electrons and higher activity. Our research will provide the groundwork for rational design and application of such materials in electronic devices and nanotechnology fields. Highlights Substitutioonal doping of Be(Mg, Ca) brings remarkable influence on the geometric structure of C20. The MC19(M = Be, Mg, and Ca) has higher stability than C20. It is evident MC19(M = Be, Mg, and Ca) clusters have none magnetic moment. The chemical potential values of C20 are higher than those of MC19(M = Be, Mg, and Ca). Our research will provide the groundwork for rational design and application of such materials in electronic devices and nanotechnology fields.

Self-assembled crown ether (15CR5) with alkaline earth metals to stimulate nonlinear optical properties: The comprehensive study by silico technique

Crown Ether (15CR5) molecule is a worthwhile organic material exhibiting excellent NLO properties and characteristics. In this research, density functional theory (DFT) was extensively employed to study the nonlinear optical (NLO) properties of alkaline earth metal doped 15CR5 by using WB97XD/6-31G+(d, p). Binding energies, interaction energies, vertical ionization energies and reactivity parameters unveiled the thermodynamic stability of these systems. These molecules show a lower value of HUMO-LUMO energy gap indicating their superior electronic properties. Moreover, these complexes possess high oscillator strength and lower excitation energies displaying their better electrical and optical characteristics than pure 15CR5. Non-covalent analysis was carried out for all the designed systems forecasted the van der wall interactions between 15CR5 and dopants. These complexes in the visible region have excess electrons that are highly absorbed in the range of 405.73 to 608.27 compared to 15CR5. The Hyperpolarizability (βtot) of these designed materials was in the range of 9097.21–21627.85 au which is significantly higher than its pure counterpart. Results based on the density of state (DOS), natural bond orbital analysis (NBO) and transition density matrix (TDM) were also strongly supported the enhancement of the NLO properties of these systems. These newly designed alkaline earth metal doped 15CR5 systems with promising NLO characteristics can be used for optoelectronic applications.

Doping induced phase stabilization and electronic properties of alkaline earth metal doped zirconium (IV) oxide: A first principles study

The role of divalent dopant cations such as Ca and Mg in phase stabilization of ZrO2 has been demonstrated experimentally, with Mg emerging as a crucial dopant ion because of its ability to enhance the photocatalytic properties of ZrO2. To provide a theoretical basis for these experimental observations, the modifications of the crystal and electronic structure of the monoclinic phase of zirconia, m-ZrO2, upon doping with Mg have been studied at the atomic level using Density Functional Theory method. Additionally, the effect of dopant ionic radius on the electronic properties has been demonstrated by doping with Ca, which is isoelectronic with Mg. On 6.25 % doping, a structural distortion of the monoclinic crystal structure towards a tetragonal structure is observed. Additionally, the Density of States of doped m-ZrO2 exhibits the characteristics of t-ZrO2 in the Zr d orbitals in the unoccupied states and O unoccupied states emerge upon creation of an O vacancy in Mg/Ca doped m-ZrO2. The calculated band gap of m-ZrO2 is 3.6 eV. Upon doping there is a shift of the Fermi energy towards the valence band maximum.

First Principles Study of the Photoelectric Properties of Alkaline Earth Metal (Be/Mg/Ca/Sr/Ba)-Doped Monolayers of MoS2.

The energy band structure, density of states, and optical properties of monolayers of MoS2 doped with alkaline earth metals (Be/Mg/Ca/Sr/Ba) are systematically studied based on first principles. The results indicate that all the doped systems have a great potential to be formed and structurally stable. In comparison to monolayer MoS2, doping alkaline earth metals results in lattice distortions in the doped system. Therefore, the recombination of photogenerated hole-electron pairs is suppressed effectively. Simultaneously, the introduction of dopants reduces the band gap of the systems while creating impurity levels. Hence, the likelihood of electron transfer from the valence to the conduction band is enhanced, which means a reduction in the energy required for such a transfer. Moreover, doping monolayer MoS2 with alkaline earth metals increases the static dielectric constant and enhances its polarizability. Notably, the Sr-MoS2 system exhibits the highest value of static permittivity, demonstrating the strongest polarization capability. The doped systems exhibit a red-shifted absorption spectrum in the low-energy region. Consequently, the Be/Mg/Ca-MoS2 systems demonstrate superior visible absorption properties and a favorable band gap, indicating their potential as photo-catalysts for water splitting.

Comparative investigation on the functional properties of alkaline earth metal (Ca, Ba, Sr) doped Nd2NiO4+δ oxygen electrode material for SOFC applications

Functional properties of Nd2NiO4+δ based materials doped with different alkaline earth metal ions for SOFC applications is studied extensively and compared in this article. Phase pure powders of Nd2NiO4 +δ and Nd1.7A0.3NiO4+δ (A=Ca, Sr and Ba) were synthesized by solid state route at 1250 °C from the constituent precursor oxides and carbonates. Good compatibility of these cathode materials with GDC electrolyte is confirmed through XRD analysis of the composite powder heat treated at 1250 °C. Electrical conductivity of undoped Nd2NiO4+δ is found to attain a maximum at ~470 °C and then decreases noticeably with increase in temperature. The decrease in conductivity at higher temperatures is not significant for alkaline earth metal ion doped systems. In the lower temperature range, electrical conductivity decreases with alkaline earth metal ion doping and this decrement is more as the size of the dopant cation increases with an exception for Sr doped samples. However, at the operating temperature of the fuel cell (say 800 °C) electrical conductivity of Ca and Sr doped Nd2NiO4+δ are higher than the undoped material. Polarization resistance of the cathode materials are evaluated from the measured impedance spectra of symmetric cells and activation energy for oxygen reduction reaction is calculated from the Arrhenius plot of polarization resistance. Activation energy decreases with alkaline earth metal ion doping and this decrease is more in case of Ca doping followed by Sr and Ba doping. Electrolyte supported button cells fabricated under identical processing conditions were tested at 800 °C; highest power density of 188 mW cm−2 is obtained for the cell having Ca doped Nd2NiO4+δ as oxygen electrode.

Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages

The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca) doped Be12O12 and Mg12O12 nanocages were investigated. For each nanocage, both endo-as well as exo-hedral doping of alkaline earth metals were studied. Interaction energies and geometric parameters were calculated to understand the stability and structure of Be12O12 and Mg12O12 nanocages. Exohedral doping was favored (exothermic) over the endohedral (endothermic) doping, as reflected by counterpoise corrected energy values. The HOMO-LUMO gaps were effectively lowered for all doped Be12O12 and Mg12O12 nanocages. The first hyperpolarizability was significantly enhanced (compared to pure nanocage) by alkaline earth metals doping on Be12O12 and Mg12O12 nanocages. The maximum value of hyperpolarizability (4.72 × 104 au) was observed for calcium encapsulated Mg12O12 (endo-Ca@Mg12O12) nanocage. Two-level model was used to rationalize the trend of first hyperpolarizability (βo) values. Βvec. of all the complexes was in good agreement with the βo.

Controlling the electronic properties of 2D/3D pillared graphene and glass-like carbon via metal atom doping.

We present the results of investigation of the nanopore filling of planar layered and bulk pillared graphene (PGR) as well as films and 3D samples of glass-like porous carbon (GLC) with potassium atoms. The patterns of charge transfer, electronic structure, and shift of the Fermi level during the filling of nanopores with potassium atoms are established. It is found that the greatest charge transfer from potassium atoms to the carbon framework is observed in PGR with a density of 1.1-1.4 g cm-3 (that is, with a nanopore volume of 1300-1800 nm3) regardless of the framework topology. The maximum charge transfer occurs already when the mass fraction of potassium is 12 wt%. At the same potassium concentration, a maximum shift of the Fermi level to zero by ∼3 eV occurs in a bilayer PGR film with a density of 1.4 g cm-3. Thus, our work shows for the first time that the electronic properties of nanoporous materials doped with alkaline earth metals (in particular, potassium) can be controlled by varying the volume of doped nanopores, i.e. by controlling the density of the nanoporous material. We first demonstrated that the potassium doping of PGR would be more effective than potassium doping of GLC. It is established that 2D samples of PGR and GLC completely reproduce the electronic properties of the bulk samples and even surpass them in some parameters. To carry out research, we developed a new method for nanopore filling with dopant atoms based on both the randomness of the nanopore filling and the energy advantage of this process. This method allows us to reliably determine the maximum possible mass fraction (wt%) of dopant atoms of any porous material.

First-principles study of phase-transition temperature and optical properties of alkaline earth metal (Be, Mg, Ca, Sr or Ba)-doped VO2

Vanadium dioxide (VO2) is an attractive material for energy-saving smart windows due to its metal-to-insulator reversible phase transition near ambient temperature, accompanied by large changes in its optical properties. We conducted first-principles calculations to study the phase-transition temperature and optical properties of alkaline earth metal (Be, Mg, Ca, Sr or Ba)-doped VO2. The results show that the Be atom prefers to locate at the octahedral interstitial site, while Mg, Ca, Sr and Ba atoms prefer to substitute for the V atom in VO2. Be, Mg, Ca, Sr and Ba doping reduces the phase-transition temperature of VO2 0by 51.4, 59.7, 61.5, 58.4 and 58.3 K, respectively, when the doping concentration is set at one atomic percentage. In addition, the introduction of alkaline earth metal scales the band structures of VO2, which enhances the ability to block the infrared light (in the order of Be > Mg > Ca > Sr > Ba) and promotes the transmission of visible light (in the order of Be > Mg ≈ Ca > Sr > Ba).

Lattice dynamics and thermodynamic properties of alkaline earth metal nitrates M(NO3)2 (M = Sr, Ba): A first principles study

Metal nitrates are widely used as oxidizers and in light-producing compositions in both civilian and military explosive applications. In this work we have explored the isomorphous divalent metal nitrates M(NO3)2 (M = Sr, Ba) by using dispersion-corrected density functional theory methods. The equilibrium results calculated with Grimme (G06) (for Sr(NO3)2) and Ortmann-Bechstedt-Schmidt (for Ba(NO3)2) functionals reproduced the experimental lattice parameters. We present the effect of cations on the lattice dynamical properties conjointly with their elastic and thermodynamic properties. The linear response approach within density functional perturbation theory was used to calculate the zone-center vibrational frequencies, phonon dispersion relation, and phonon density of states. The infrared spectrum of these compounds in their fundamental state is studied in the whole 0–1500 cm−1 range, and is critically analyzed in the light of previous experimental investigations. We observed that most of the high-frequency vibrational modes emerge because of the NO3 group. The calculated phonon dispersion curves do not show any vibrational anomaly, confirming the dynamical stability of the compounds in the cubic (Pa3¯) phase. The calculated shear anisotropic factors of 1.8 and 2.1 for Sr(NO3)2 and Ba(NO3)2, respectively, indicate that both crystals studied possess considerable mechanical anisotropy. As the thermal behavior of these materials could play a key role in the growth of sustainable smoke compositions, thermodynamic properties such as the entropy, Debye temperature, heat capacity, and enthalpy were calculated. The results reveal that the compounds are thermodynamically stable up to 750 K. This work demonstrates that Sr(NO)2 and Ba(NO3)2 can be reliably used in pyrotechnics as they possess considerable thermal conductivity, leading to a high burn rate. The results presented in this work could open a way to understand the lattice dynamics of materials of this type and could provide necessary input from the pyrotechnic applicability point of view, which would help experimental researchers in the future.

Ab-initio investigations on physisorption of alkaline earth metal atoms on monolayer hexagonal boron nitride (h-BN)

First-principles density functional theory (DFT) calculations are performed on the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atoms-adsorbed hexagonal boron nitride (h-BN) structures. Different AEM atoms were adsorbed on the hollow (H) and bridge sites of monolayer h-BN and their effects on aforementioned properties were then investigated. Calculated adsorption energies indicate that, the physisorption of AEM atoms on h-BN layer is thermodynamically favorable. It is also observed that, the charge transfer occurs from AEM atoms to the h-BN layer. When AEM atoms were adsorbed at H-site of h-BN layer, only Mg and Sr atom adsorption introduced significant magnetic moments of 2.0 μB and 1.0 μB, respectively. During AEM atoms adsorption at bridge site, Ca, Mg and Sr atoms adsorption induced 1.92 μB, 1.98 μB and 0.712 μB magnetic moments in h-BN layer, respectively. Through electronic structure calculations, it is observed that, AEM atom adsorption on h-BN significantly modifies its band structure, by converting wide bandgap h-BN semiconductor to the half metal and/or semimetal. Through density of states (DOS) plots, it is revealed that, s and p orbitals of AEM atoms are mainly responsible for arising of magnetic moments in monolayer h-BN. Finally, the optical parameters specifically, absorption coefficient and reflectivity plots for AEM atoms adsorbed h-BN structures were obtained using DFT within random phase approximation (RPA). Pure h-BN layer presents zero absorption coefficient and low static reflectivity in low lying energy range. However, AEM atom adsorption on h-BN layer produces an increment in absorption coefficient quantity in 0–4 eV energy interval. Similarly, the higher reflectivity parameter is obtained in lower energy range. These obtained results predict that, the AEM atom adsorption on monolayer h-BN carries potential applications for nanoelectronics, spintronic and optoelectronic device applications.

Room-temperature ferromagnetism in alkaline-earth-metal doped AlP: First-principle calculations

Substituting alkaline-metal (AM) or alkaline-earth-metal (AEM) atom for IIIA cations in III-V semiconductor is a very common method for modulating the physical properties of host compound. Herein, we investigated the electronic and magnetic properties of AEM doped AlP using first-principle calculations. Our calculation results indicate that the Ca, Sr, and Ba doped AlP exhibit intriguing half-metal feature as well as room-temperature ferromagnetism. Moreover, the ferromagnetism in AEM doped AlP is long-ranged, which is attributed to the hole-mediated double exchange through the p-p interaction. Further, the Ca, Sr, and Ba doped AlP are possibly fabricated under P-rich condition. Therefore, we suggest that the AEM doped AlP compounds are very promising material for novel spintronic devices.

A comparative of structural, optical, mechanical and electrical properties of alkaline earth metal substituted tellurite glasses

In the present work, the glass systems 0.70TeO2–0.30MO and 0.65TeO2–0.35MO (M = Ba, Sr) were prepared and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, UV–vis spectroscopy and differential scanning calorimetry. The structural studies show that amorphous alkaline tellurite glasses are made up of vibrational units of molecular water group, hydroxyl bonding, symmetrical stretching vibration of Te–Oax bonds in the deformed TeO4 and stretching and bending vibration of Te–O–Te linkages in TeO4/TeO3 + d polyhedra/TeO3. In the X-ray diffractograms, shifting of amorphous peak was observed towards higher angle side with the strontium substitution in comparison to barium substitution due to lower ionic radii. The optical band gap of investigated glasses was found to lie in the range 2.94–3.31 eV and was found to be lower in SrO added glasses than that of BaO added glasses. This may be due to the presence of more number of non-bridging oxygen in Sr substituted glasses than Ba substituted glasses. The Ba substituted samples were observed to be denser than Sr substituted glasses. Ultrasonic longitudinal and sheer velocities were found in the range of 3160–3210 and 1785–1850 m/s, respectively and were observed to be higher in Ba substituted glasses. The ac conductivity spectra were found to follow Jonscher power law and conduction mechanism is governed by overlapping large polaron tunneling model created with non-bridging oxygen and Tellurium ions.

Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

Study of structural effects on the dielectric and magnetic properties of alkaline earth metals doped SmTiO3

Sm1−xAexTiO3 (Ae=Ba, Sr & x=0.5−0.25) synthesized using solid state route were subjected to structural, morphological, magnetic and dielectric permittivity measurements for the investigation of multiferroic nature of these compounds. The P-XRD studies revealed the formation of orthorhombic structured (Pbnm) single phase at room temperature. Magnetic measurements exhibit the antiferromagnetic (AFM) nature of Sm1−xAexTiO; however, the Neel temperature reduces from 53K for undoped SmTiO3 to 45K and 40K for Ba and Sr doped SmTiO3 respectively. The M vs H study also showed a faint AFM hysteresis at RT. Dielectric properties under various frequency ranges (100Hz–5MHz) investigated between 100 and 400°C depicts a weak ferroelectric phase due to moderate structural distortion induced by chemical doping which in turn could be responsible for the distinctive magnetization and polarisation changes at room temperature.

Synthesis and photocatalytic properties of alkaline earth metals bismuthates–bismuth oxide compositions

In this paper we study the decomposition of phenol by visible light in the presence of a catalyst composition bismuthate alkaline earth metal–bismuth oxide. For the first time the dependence of the kinetics of photoinduced decomposition from the initial concentration of the pollutant and alkaline earth metal cation in the catalyst composition are investigated.

Structural, electronic and mechanical properties of alkaline earth metal oxides MO (M=Be, Mg, Ca, Sr, Ba)

The structural, electronic and mechanical properties of alkaline earth metal oxides MO (M=Be, Mg, Ca, Sr, Ba) in the cubic (B1, B2 and B3) phases and in the wurtzite (B4) phase are investigated using density functional theory calculations as implemented in VASP code. The lattice constants, cohesive energy, bulk modulus, band structures and the density of states are computed. The calculated lattice parameters are in good agreement with the experimental and the other available theoretical results. Electronic structure reveals that all the five alkaline earth metal oxides exhibit semiconducting behavior at zero pressure. The estimated band gaps for the stable wurtzite phase of BeO is 7.2eV and for the stable cubic NaCl phases of MgO, CaO, SrO and BaO are 4.436eV, 4.166eV, 4.013eV, and 2.274eV respectively. A pressure induced structural phase transition occurs from wurtzite (B4) to NaCl (B1) phase in BeO at 112.1GPa and from NaCl (B1) to CsCl (B2) phase in MgO at 514.9GPa, in CaO at 61.3GPa, in SrO at 42GPa and in BaO at 14.5GPa. The elastic constants are computed at zero and elevated pressures for the B4 and B1 phases for BeO and for the B1 and B2 phases in the case of the other oxides in order to investigate their mechanical stability, anisotropy and hardness. The sound velocities and the Debye temperatures are calculated for all the oxides using the computed elastic constants.

Calculation of thermodynamic potentials with the inclusion of fractional occupation numbers and investigation of FCC-BCC structural phase transitions in alkaline-earth metals

The smearing near the Fermi level has been taken into account in the calculations of the thermodynamic characteristics of metals in order to improve the convergence of the performed calculations and to increase the quality of the obtained results. The choice of the smearing parameter usually has not been explained, although the results of the calculations differ significantly for different values of this parameter. Possible schemes for calculating the thermodynamic potentials with the inclusion of the smearing parameter and additional parameters of the volume and energy shifts have been considered. The influence of these parameters on the calculations of the thermodynamic properties of alkaline-earth metals under pressure and on the description of the structural phase transition has been analyzed.

Lattice mechanical properties of alkaline earth metals in bcc and fcc phases

A model pseudopotential depending on an effective core radius treated as a parameter is used for alkaline earth metals in bcc and fcc phases to study the Binding energy, Interatomic interactions, phonon dispersion curves, Phonon density of states, Debye–Waller factor, mean square displacement, Debye–Waller temperature parameters, dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (C′), deviation from Cauchy relation (C12−C44), Poisson's ratio (σ), Young's modulus (Y), behavior of phonon frequencies in the elastic limit independent of the direction (Y1), limiting value in the [1 1 0] direction (Y2), degree of elastic anisotropy (A) and propagation velocities of the elastic waves. The contribution of s-like electrons is incorporated through the second-order perturbation theory due to model potential. The theoretical results are compared with the existing experimental data. A good agreement between theoretical investigations and experimental findings has confirmed the ability of our potential to yield large numbers of lattice mechanical properties of certain alkaline earth metals.