Density Functional Theory Formalism Research Articles

Exploiting reverse vaccinology approach for the design of a multiepitope subunit vaccine against the major SARS-CoV-2 variants

The current COVID-19 pandemic, an infectious disease caused by the novel coronavirus (SARS-CoV-2), poses a threat to global health because of its high rate of spread and death. Currently, vaccination is the most effective method to prevent the spread of this disease. In the present study, we developed a novel multiepitope vaccine against SARS-CoV-2 containing Alpha (B.1.1.7), Beta (B.1.351), Gamma (P.1), Delta (B.1.617.2), and Omicron (BA.1) variants. To this end, we performed a robust immunoinformatics approach based on multiple epitopes of the four structural proteins of SARS-CoV-2 (S, M, N, and E) from 475 SARS-CoV-2 genomes sequenced from the regions with the highest number of registered cases, namely the United States, India, Brazil, France, Germany, and the United Kingdom. To investigate the best immunogenic epitopes for linear B cells, cytotoxic T lymphocytes (CTL), and helper T lymphocytes (HTL), we evaluated antigenicity, allergenicity, conservation, immunogenicity, toxicity, human population coverage, IFN-inducing, post-translational modifications, and physicochemical properties. The tertiary structure of a vaccine prototype was predicted, refined, and validated. Through docking experiments, we evaluated its molecular coupling to the key immune receptor Toll-Like Receptor 3 (TLR3). To improve the quality of docking calculations, quantum mechanics/molecular mechanics calculations (QM/MM) were used, with the QM part of the simulations performed using the density functional theory formalism (DFT). Cloning and codon optimization were performed for the successful expression of the vaccine in E. coli. Finally, we investigated the immunogenic properties and immune response of our SARS-CoV-2 multiepitope vaccine. The results of the simulations show that administering our prototype three times significantly increases the antibody response and decreases the amount of antigens. The proposed vaccine candidate should therefore be tested in clinical trials for its efficacy in neutralizing SARS-CoV-2.

Prediction of Effective Photoelectron and Hole Separation in Type-I MoS2/PtSe2 van der Waals Junction.

Understanding the dynamics of charge transfer at vertical heterostructures of transition metal dichalcogenide monolayers is fundamentally important for future technological applications, given the unique feature of van der Waals interactions at the interface. Here, we employ time-dependent density functional theory formalism combined with molecular dynamics to investigate photoexcited electrons and holes in the type-I MoS2/PtSe2 van der Waals heterobilayer. While type-I junctions have been traditionally viewed as being ineffective in photocarrier separation, we show that here a different mechanism from type-II is at play, which effectively separates photoelectrons from photoholes. The key is the phonon bottleneck, arising from the characteristically different dynamic band alignments in the valence and conduction bands, respectively, which only affects the transfer of holes but not electrons. The disparity between electron and hole transfer rates offers a new direction for effective control of charge separation at interfaces.

A closed local-orbital unified description of DFT and many-body effects

Density functional theory (DFT) is usually formulated in terms of the electron density as a function of position n(r). Here we discuss an alternative formulation of DFT in terms of the orbital occupation numbers {n α } associated with a local-orbital orthonormal basis set {ϕ α }. First, we discuss how the building blocks of DFT, namely the Hohenberg–Kohn theorems, the Levy–Lieb approach and the Kohn–Sham method, can be adapted for a description in terms of {n α }. In particular, the total energy is now a function of {n α }, E[{n α }], and a Kohn–Sham-like Hamiltonian is derived introducing the effects of the electron–electron interactions via effective potentials, . In a second step we consider the Hartree and exchange energies and discuss how to describe them, in the spirit of a DFT approach, in terms of the orbital occupation numbers. In this contribution special attention is paid to the description of the (intra-atomic) correlation energy and corresponding correlation potentials {V corr,α }. For this purpose, a model system is analyzed in detail, whereby an atomic Hamiltonian interacts with the environment via a simplified model; the use of this model allows us to obtain the correlation energy and potentials (in terms of {n α }) for different cases corresponding to low, intermediate and high electron correlations.

Roles of Defects and Sb-Doping in the Thermoelectric Properties of Full-Heusler Fe2TiSn.

The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet proven experimentally, due to the difficulty in obtaining reproducible, homogeneous, phase-pure and defect-free samples. In this work, we studied Fe2TiSn1-xSbx polycrystals (x from 0 to 0.6), fabricated by high-frequency melting and long-time high-temperature annealing. We obtained fairly good phase purity, a homogeneous microstructure, and good matrix stoichiometry. Although the intrinsic p-type transport behavior is dominant, n-type charge compensation by Sb-doping is demonstrated. Calculations of the formation energy of defects and electronic properties carried out using the density functional theory formalism reveal that charged iron vacancies VFe2- are the dominant defects responsible for the intrinsic p-type doping of Fe2TiSn under all types of (except Fe-rich) growing conditions. In addition, Sb substitutions at the Sn site give rise either to SbSn, SbSn1+, which are responsible for n-type doping and magnetism (SbSn) or to magnetic SbSn1-, which act as additional p-type dopants. Our experimental data highlight good thermoelectric properties close to room temperature, with Seebeck coefficients up to 56 μV/K in the x = 0.2 sample and power factors up to 4.8 × 10-4 W m-1 K-2 in the x = 0.1 sample. Our calculations indicate the appearance of a pseudogap under Ti-rich conditions and a large Sb-doping level, possibly improving further the thermoelectric properties.

A DFT study of ZnO, Al2O3 and SiO2; combining X-ray spectroscopy, chemical bonding and Wannier functions

The electronic properties of a group of oxides with important technological applications were studied performing ab initio calculations. Al2O3 is an important ceramic and catalyst, suitable insulator for electronic applications and nano scale access memory. SiO2 is important from both geological and materials science point of view. Pure and doped ZnO structures have direct industrial applications in lasers, sensors, and infra-red and luminescence sensitive devices.A Full Potential Linearized Augmented Plane Waves (FP-LAPW) method within the Density Functional Theory (DFT) formalism was applied to study electronic properties of these oxides and different post-processing tasks as contour plots of electronic charge density, projected densities of states, band structure, Bader's method and Maximally Localized Wannier Functions were used to analyse the electronic charge transfer and bonding properties of the systems. The positions of these Wannier functions, shown in histograms and 3D plots, opened the possibility to calculate the bonding ionicity trend of materials. We report X-ray spectra obtained from self consistent ab initio calculations. K and L2,3 edges were calculated including the fractional electronic core-hole and double core-hole providing similar features as in the reported experimental X-ray absorption near edge structure (XANES).

Ternary Chalcogenide-Based Quantum Dots and Carbon Nanotubes: Establishing a Toolbox for Controlled Formation of Nanocomposites.

A general procedure based on electrostatic self-assembly for preparing nanocomposites based on carbon nanotubes (CNTs) and ternary chalcogenide semiconductor nanoparticles is shown. This was achieved by surface functionalization of the single components through well-established protocols, for CNTs, and a transferable general strategy for the nanoparticles. Heterostructures were then synthesized through electrostatic interaction between oppositely charged components. Structural, colloidal, and optical properties were characterized by transmission electron microscopy, X-ray diffraction, infrared spectroscopy, dynamic light scattering, ζ-potential, and absorption- and (time-resolved) photoluminescence measurements. Interestingly, the nanocomposites showed a blue shift in their excitation and emission spectra when compared to the pure nanoparticles but only when analyzed in powder form. Further investigations in the form of density functional theory (DFT) calculations were performed to evaluate the origin of the change in the optical properties.

Structural, electronic, mechanical and optical properties of K2CuX (X=As, Sb) Ternary Compounds

Efficient materials with good optoelectronic properties are required for the good performance of photovoltaic devices. In this work, we present findings of a theoretical investigation of the structural, electronic, elastic, mechanical, and optical properties of K2CuX (X=As, Sb) ternary compounds for the first time. The computations were done within density functional theory (DFT) formalism as implemented in the quantum espresso (QE) software package. Equilibrium lattice constants of 11.87 and 12.44 a.u were computed for K2CuAs and K2CuSb, respectively. The materials under study were found to be semiconducting with indirect bandgaps of 1.349 eV (K2CuAs) and 1.266 eV (K2CuSb). The valence band was found to majorly form through the hybridization of Cu-3d, As-2p, and Cu-5p orbitals in K2CuAs, and Cu-3d, Sb-3p, and Cu-5p orbitals in K2CuSb, while the conduction bands were majorly formed through hybridization of Cu-5p orbitals. The investigated materials were found to be mechanically stable at zero pressure, ductile and ionic. The optical absorption coefficient curves were found to cover the ultraviolet to visible (UV-Vis) regions thus making K2CuAs and K2CuSb good UV-Vis absorbers hence their potentiality for photovoltaic applications.

Optoelectronic and thermodynamic properties, infrared and Raman spectra of NbO2 and Nb2O5 from DFT formalism

All Niobium(Nb)-based materials have been widely investigated in recent decades due to a series of special applications in the high-tech industry, namely, in the aerospace sectors, for example, as metallic superalloys and, also, in the electro-electronic in which they are used as microcapacitors. We report the results of a theoretical study of the Niobium Dioxide (NbO2) and Niobium Pentoxide (Nb2O5) which is based on the ab initio plane-wave pseudo-potential model from Density Functional Theory (DFT), within both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA), for the exchange and correlation potential. The structural properties, the electronic band structure, the electronic density of states, the reflectivity and the optical absorption are calculated from the nanostructures optimized at their lowest energy levels and, the comparison reveals good agreement of the calculated lattice parameters with theoretical and experimental results. An indirect bandgap E(ZΓ) was obtained within the GGA and LDA approximations of calculation for both NbO2 and Nb2O5. In addition, the optical absorptions and the reflectivities were shown to be sensitive to the plane of polarization of the incident light in the range of ultraviolet radiation to visible spectrum. The theoretical peaks of the infrared (IR) and Raman spectra in the frequency range of 0–1000 cm−1 was estimated and assigned, considering the norm-conserved pseudopotentials. The thermodynamic potentials, the specific heat at constant volume of the nanostructures are also calculated, which dependence on the temperature are specified.

Investigating magneto-resistance in transition metals doped silicene nanoribbons

The Magneto Resistance (MR) is investigated in magnetic impurity-doped Zigzag Silicene Nano-Ribbons (ZSiNR) through Density Functional Theory (DFT) and Non-Equilibrium Green's Functions (NEGF) formalism using different spin configurations (Ferromagnetic (FM) and Antiferromagnetic (AFM)) in electrodes. The MR is calculated, and results show a GMR of about 2 ​× ​104% at 0.01V bias voltage for up-spin electrons in Co@ZSiNR structure and a total GMR of 2.6 ​× ​104% at 0.02V, which makes the proposed structures as possible candidates in spintronic device applications. The structures are modified by adding the impurities to the electrodes region, and removing the Hydrogen passivation. The GMR effect is investigated in these structures with different widths, which improves GMR ratios in certain widths.

General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides.

The O vacancy (Ov) formation energy, EOv, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density functional theory (DFT). However, it is well-recognized that standard DFT formulations (e.g., the generalized gradient approximation) are insufficient for modeling the Ov, requiring higher levels of theory. The embedded cluster method offers a promising approach to compute EOv accurately, giving access to all electronic structure methods. Central to this approach is the construction of quantum(-mechanically treated) clusters placed within suitable embedding environments. Unfortunately, current approaches to constructing the quantum clusters either require large system sizes, preventing application of high-level methods, or require significant manual input, preventing investigations of multiple systems simultaneously. In this work, we present a systematic and general quantum cluster design protocol that can determine small converged quantum clusters for studying the Ov in metal-oxides with accurate methods, such as local coupled cluster with single, double, and perturbative triple excitations. We apply this protocol to study the Ov in the bulk and surface planes of rutile TiO2 and rock salt MgO, producing the first accurate and well-converged determinations of EOv with this method. These reference values are used to benchmark exchange-correlation functionals in DFT, and we find that all the studied functionals underestimate EOv, with the average error decreasing along the rungs of Jacob's ladder. This protocol is automatable for high-throughput calculations and can be generalized to study other point defects or adsorbates.

A comparative study in rocksalt and zincblende structured binary and doped alkaline earth pnictides SrP and SrAs by first-principles perspective

The electronic, magnetic and half-metallic structure-dependent properties of the binary alkaline earth pnictides SrP and SrAs are evaluated using the formalism of density functional theory (DFT) within GGA, GGA + U, and mBJ approaches. The comparison of the volume energy plot shows that the rocksalt structure is the stable structure, while the zincblende structure is the meta-stable structure, whereas the negative cohesive energies predict the stability of the compounds in both structures. The electronic band structure calculations of the binary compounds predicted the exhibition of half-metallic ferromagnetic properties in the zincblende structure and metallic properties in the rocksalt structure. The super-cells are created to dope various transition metal impurities to study changes in electronic and magnetic properties in both structures. The magnetic moments of the half-metallic binary compounds are integer-valued that follow the Slater-Pauling rule of 8-zt. The results showing a pure spin polarization at the Fermi level and the integer-valued magnetic moments suggest that zincblende doped and binary SrP and SrAS exhibit half-metallic ferromagnetism. This kind of material property can be further considered for fabricating spintronics devices.

Computational vaccinology guided design of multi-epitope subunit vaccine against a neglected arbovirus of the Americas

Mayaro virus (MAYV) is an arbovirus found in the Americas that can cause debilitating arthritogenic disease. Although it is an emerging virus, the only current approach is vector control, as there are no approved vaccines to prevent MAYV infection nor therapeutics to treat it. In search of an effective vaccine candidate against MAYV, we used immunoinformatics and molecular modeling to attempt to identify promiscuous T-cell epitopes of the nonstructural polyproteins (nsP1, nsP2, nsP3, and nsP4) from 127 MAYV genomes sequenced in the Americas (08 Bolivia, 72 Brazil, 04 French Guiana, 05 Haiti, 20 Peru, 04 Trinidad and Tobago, and 14 Venezuela). For this purpose, consensus sequences of 360 proteins were used to identify short protein sequences that can bind to MHC I class (MHC II). Our analysis revealed 56 potential MHC-I/TCD8+ (29 MHC-II/TCD4+) epitopes, but only 6 (16) TCD8+ (TCD4+) epitopes showed high antigenicity and conservation, non-allergenicity, non-toxicity, and excellent population coverage. Finally, classical and quantum mechanical calculations (QM:MM) were used to improve the quality of the docking calculations, with the QM part of the simulations performed using the density functional theory formalism (DFT). These results provide insights for the advancement of diagnostic platforms, vaccine development, and immunotherapeutic interventions. Communicated by Ramaswamy H. Sarma

First-principles insight into the structural and optoelectronic properties of Sn- and Pb-based hybrid halide perovskites for photovoltaic applications

In this work, we have theoretically investigated structural and optoelectronic properties of Sn and Pb halide perovskites incorporating trimethylammonium (TMA) organic cation by employing density functional theory formalism. Here, our focus is to devise less toxic, efficient and stable perovskite materials for application in photovoltaics. From the calculation of formation energy () and tolerance factor, it is found that both TMAPbX and TMASnX exhibit structural and thermal stability. From the observed band gap values and Bader charge analysis, it can be inferred that halide ions play an important role in tuning the electronic properties of the designed Organic inorganic hybrid halide perovskite (OIHP) materials. Our results also reveal that compounds with I ion possess lower value of fundamental band gap and higher thermal stability. Reorganisation energies indicate that our designed compounds will predominantly act as hole transporting material. The calculated theoretical power conversion efficiency (η) indicates that TMASnI may act as an alternative material for Pb-based perovskite materials. Moreover, TMASnX shows strong absorption in the visible range of electromagnetic spectrum therefore, it is imperative to replace Pb by Sn to fabricate less toxic OIHP material.

Block copolymer self-assembly: Melt and solution by molecular density functional theory.

The self-assembly of block copolymer melts and solutions with two-dimensional density inhomogeneity is studied using modified inhomogeneous statistical associating fluid theory (iSAFT). A real-space combinatorial screening method under density functional theory formalism is proposed and used to map out the phase diagram of block copolymer melts including order-disorder transitions and order-order transitions. The predicted phase diagram agrees well with molecular dynamics simulation and self-consistent field theory. The compressibility effect on order-disorder transition temperature for block copolymer melts is modeled using iSAFT. The pressure induced temperature change by theory has a similar trend to experimental studies. Then, the lyotropic and thermotropic self-assembly phase behavior of block copolymer solutions is investigated. Detailed density distributions by iSAFT provide insight into the lyotropic properties of the block copolymer solutions at the molecular level. The effect of the block copolymer molecular architecture is studied by comparing block copolymers with different molecular packing parameters. Block copolymer solutions in the inverted hexagonal phase are predicted by theory for the block copolymer having a large molecular packing parameter. Finally, solvent selectivity is studied by modeling the block copolymers in a neutral good solvent. The enhanced local solvent concentration predicted by theory explains the reason for fewer ordered phases found in experiments.

Cooperative Effect of Noncovalent Interactions on Tetrel Bonding in Halogenated Silanes.

Tetrel bond, a weak noncovalent interaction between the σ-hole of a Group IV element (silicon in our case) and the cloud of an electronegative element (oxygen in our case) is the focus of this work. The percentage strengthening of tetrel bond has been investigated by optimizing 16 binary complexes of halogenated silane and water of general formula SiXn H4-n -H2 O and 16 ternary complexes, of general formula NaX-SiXn H4-n -H2 O, where X=F, Cl, Br and I and n=1, 2, 3 and 4 at various levels of theory defined within the formalism of density functional theory (DFT). With the addition of NaX, tetrel bond between Si and O in SiXn H4-n -H2 O gets strengthened up to 49 %, owing to cooperativity effect exerted by hydrogen bonding between X and H in the ternary complex NaX-SiXn H4-n -H2 O. In the series of complexes studied here, overall stabilization due to cooperativity lies between 10 kJ/mol to 170 kJ/mol. This large extent of reinforcement due to cooperativity has never been showcased before. The exceptional stabilization and reinforcement owe its genesis to the transformation of the ternary complex into a cluster orchestrated by the H-bonding in most of the cases and covalent bonding in few of the cases.

Silicene Nanoribbon Based Spin-Field Effect Transistor With Spin Filtering and Spin Seebeck Effects

The present work reports the application of density functional theory (DFT) and non-equilibrium Green's function (NEGF) formalism based framework to investigate the voltage-dependent spin transport properties for a Z-shaped silicene nanoribbon (SiNR) based spin-field effect transistor (spin-FET). The structural and magnetic properties of transition metal passivated zigzag-SiNR with symmetric and asymmetric hydrogenation at other ends have been analyzed to identify the suitability of these materials as a potential source and drain electrodes for the proposed spin-FET model. The analysis reveals that the device displays an excellent spin filtering effect and oscillatory transfer characteristics in the parallel configuration (PC) mode. Also, a high drive current and I <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$ _{ON}$</tex-math></inline-formula> /I <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$ _{OFF}$</tex-math></inline-formula> ratio and both positive and negative transconductance are achieved. Additionally, the device generates a highly spin-polarized thermal current with the spin Seebeck effect and high spin filtration efficiency under the influence of temperature gradient. These findings defend that the proposed device model can be treated as multifunctional spintronic and spin caloritronic devices.

Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor-donor-acceptor approach.

In this work we have theoretically investigated the optoelectronic properties of a series of acceptor–donor–acceptor type molecules by employing density functional theory formalism. We have used 1,1-dicyano-methylene-3-indanone as the acceptor unit and a fused N-methyl-dithieno-pyrrole as the donor unit. We have calculated the values of dihedral angle, inter-ring bond length, bond length alteration parameters, HOMO–LUMO gap, ionization potential, electron affinity, partial density of states, reorganization energies for holes and electrons, charge transfer rate for holes and electrons of the seven types of compounds designed via molecular engineering. Calculated IP and EA values manifest that PBDB-C2 shows excellent charge transportation compared to others. Absorption spectra of the designed compounds have been studied using the time-dependent density functional theory method. From the calculation of reorganization energy it is confirmed that our designed molecules behave more likely as donor materials. Our calculated results also reveal that compounds with electron donating substituents at the acceptor units show higher value of λmax. Absorption spectra of donor/acceptor blends show similar trends with the isolated compounds. Observed lower exciton binding energy values for all the compounds indicate facile charge carrier separation at the donor/acceptor interface. Moreover, the negative values of Gibb's free energy change also indicate the ease of exciton dissociation of all the designed compounds. The photovoltaic characteristics of the studied compounds infer that all the designed compounds have the potential to become suitable candidate for the fabrication of organic semiconductors. However, PBDB-C2 and PBDB-C4 with the highest PCE of 18.25% can become the best candidate for application in photovoltaics.

Probing Photoexcited Charge Carrier Trapping and Defect Formation in Synergistic Doping of SrTiO3

Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). However, further enhancement of the photocatalytic activity in this material could be envisaged through the effective control of oxygen vacancy states. This could substantially tune the photoexcited charge carrier trapping under the influence of elemental functionalization in SrTiO3, corresponding to the defect formation energy. The charge trapping states in SrTiO3 decrease through the substitutional doping in Ti sites with p-block elements like Aluminium (Al) with respect to the relative oxygen vacancies. With the help of electronic structure calculations based on density functional theory (DFT) formalism, we have explored the synergistic effect of doping with both Al and Iridium (Ir) in SrTiO3 from the perspective of defect formation energy, band edge alignment and the corresponding charge carrier recombination probability to probe the photoexcited charge carrier trapping that primarily governs the photocatalytic water splitting process. We have also systematically investigated the ratio-effect of Ir:Al functionalization on the position of acceptor levels lying between Fermi and conduction band in oxygen deficient SrTiO3, which governs the charge carrier recombination and therefore the corresponding photocatalytic efficiency.

Enhanced methane-sensing performances of Pd (monomer or dimer) decorated or doped γ-Graphyne: A DFT insight

In the present article, the interaction of CH4 with Pd(monomer)-, Pd(dimer)-decorated or Pd-doped γ-Graphyne (γ-GYN), are explored by the dispersion-corrected form of density functional theory (DFT-D2). The most stable geometry, adsorption energy, and electronic properties including energy band structure, the density of electronic states, and negative charge transfer are presented. The obtained results present the adsorption or absorption process in Pd(monomer)-, Pd(dimer)-decorated or Pd-doped γ-GYN is a chemical type and exothermic. Because of Pd adsorption/absorption on γ‒GYN, the out-of-plane wrinkle formed on the γ-GYN plane that leads to structural asymmetry. Due to the charge transfer from Palladium atom(s) to γ‒GYN, all three compounds have become n-type semiconductor with smaller bandgaps. The CH4 adsorption onto Pd(dimer)-decorated γ-GYN, in comparison to the other two compounds, provides a greater amount of energy (about -0.554 eV), Pd(dimer)-decorated γ-GYN more efficient for a thermo-based CH4 sensor. Also, the out-of-plane wrinkles of the Pd(dimer)-decorated γ‒GYN is increased due to methane adsorption and the total negative charge transferred from methane to Pd(dimer)- decorated γ‒GYN. Owing to the significant change in the bandgap of Pd(dimer)-decorated γ‒GYN due to the adsorption of CH4, the Pd(dimer)-decorated γ‒GYN can be used in resistivity-based CH4 sensors as well.

Investigation of structural, electronic and lattice dynamical properties of YMgNi4H4 cubic and orthorhombic for hydrogen storage applications

This work presents the results obtained from ab initio calculations based on Density Functional Theory (DFT), to study the compound YMgNi4H4 in two phases cubic and orthorhombic, two methods were used: Full Potential Linearize Augmented Plane Waves (FP-LAPW) and Plane Waves Pseudo Potential (PW-PP). The obtained structural properties agree well with previous works. The cohesive energy, hydrating enthalpy and the formation enthalpy are negative for both structures, our results predict that the orthorhombic phase is the most stable. The calculated band structure indicates that this material has metallic behavior. The elastic constants were calculated using the Density Functional Perturbation Theory (DFPT) formalism. The two structures are mechanically stable based on their values, and other mechanical properties such as the bulk modulus, Young's modulus, shear modulus, Poisson's coefficient were calculated using these elastic constants. By analyzing the elastic anisotropy, this material has a pronounced anisotropy. Using the DFPT, the dispersion of the phonons has been calculated for the two phases, it indicates the stability of these two phases because we notice the absence of imaginary modes. Finally, in the [0, 1540] K° range, the variations of thermodynamic properties as a function of temperature were measured.