M. BOUFERRACHE Karim

This prediction evaluates the different physical characteristics of magnetic materials X3FeO4 (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds X3FeO4 (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium. The calculated elastic constants confirm their stability in the cubic structure. The electronic characteristics calculated using the GGA and GGA + U approaches prove that all these compounds are semi-metallic with a wide band gap (EHM) and a high Curie temperature (TC). Furthermore, the magnetic moments of the studied compounds are calculated in order to claim their half-metallicity behavior. The p-d hybridization between the 3d-Fe and 2p-O states generates weak magnetic moments in the non-magnetic X and O sites, and decreases the Fe atomic moment relative to its free space charge of 4 µB. The thermal parameters including the thermal expansion coefficient, the heat capacity at constant volume and the Debye temperature were calculated for these compounds.

Density functional theory calculations were performed on the stability, mechanical, optoelectronic and thermoelectric characteristics for halide double perovskites (Cs2, K2, Rb2)SnCl6. This study focuses on the effects of temperature and chemical potential on electrons transport in these materials. Key transport results include maximum Seebeck coefficient of 1500 μVK⁻1 at 300 K, maximum power factor of 2.5 1011 Ws−1K−2 at 300 K and maximum electrical conductivity (σ/τ)x1019 Wm−1K−1s−1 of 11, 6 and 9 at 300 K for (Rb2, Cs2, K2)SnCl6. High Seebeck coefficient and high electrical conductivity prove the existence of covalent bonding between Cl-3p site and (Cs-6p, K-4S, Rb-5s) states with weak van der Waals type interactions, which is also confirmed by adsorption analysis. The charge transfer is taking place via Cl-3p and (Cs-6p, K-4S, Rb-5s) states between upper valence band and lower conduction band. The estimated power factor offers useful guidelines for tuning and improving the thermoelectric performance. The density of states predicts the n-type conductivity in all compounds which was confirmed from positive value of Seebeck coefficient.

Lead-based double perovskites are studied in the cubic phase using the generalized gradient approximation and the modified Becke–Johnson (mBJ-GGA) functionals as implemented in the Wien2K code. Goldschmidt tolerance factor and octahedral factor, formation enthalpy, and formation energy translate the structural, chemical, and thermodynamic stability of double perovskites studied. Phonon band structures and elastic moduli ensure the dynamic and mechanical stability of (Cs2, K2, Rb2)PbCl6. An intermediate band appears in the conduction band and the fundamental transition takes place between 3p-Cl state and 6p-Pb site. The refractive index of double perovskites (Cs2, K2, Rb2)PbCl6 in the visible and ultraviolet light hold a huge advantage for solar cell applications. The wide dielectric constant of double perovskites under study makes them capable for absorbing energy between 1 and 5 eV, and are suitable for solar power applications. (Cs2, K2, Rb2)PbCl6 have positive Seebeck coefficient, which reveals that p-type charge carriers are dominant for enhancing their performance. Cs2PbCl6 has positive thermal conductivity for both n-type and p-type character. (K2, Rb2)PbCl6 have positive thermal conductivity for n-type character. The complete analysis reveals that they are potentially significant candidates for future solar cells and energy harvesting devices.

Hybrid organic, halide, and divalent metal double perovskites were computed in the cubic structure using GGA and mBJ-GGA functionals. Goldschmidt tolerance factor and octahedral factor, Helmholtz free energy and formation energy translate the structural, chemical and thermodynamic stability of compounds studied. The equilibrium lattice constant for and deviates from the experimental value by 4.3% and 3.1%. Elastic constants are significantly smaller due to their larger reticular distances and lower Coulomb forces and hardness. The high dynamic lattice anharmonicity reduces their electronic conductivity, which gives them a usage advantage in the thermoelectric field. predict the indirect band gap X-L nature, while that of is direct Γ-Γ. The band gap in the visible region provides an advantage for the energy harvesting property. The electronic transition in double perovskites under study takes place between Br-4p and K-4s orbitals. Hybrid organic-inorganic
halide perovskites are excellent semiconductors

We analyse a detailed investigation of structure, electronic, optical, magnetic and thermoelectric properties of (Cs, Rb, K)2MnF6 double perovskites with cubic space group. The calculation method was the augmented plane-wave functions plus local orbitals as implemented in the WIEN2k code and the GGA followed by the most accurate GGA-mBJ as exchange potentials. The precision of our K2MnF6, Rb2MnF6 and Cs2MnF6 lattice constant compared with their available experimental data is in the range 1.2 % to 3.6 %. The calculated band gap of K2MnF6, Rb2MnF6 and Cs2MnF6 materials advantages them for use in light-emitting diode technology. These materials exhibit ferromagnetic behavior. The negative formation energy, free Helmholtz energy and the dispersion of phonons confirm their thermal, thermodynamic and dynamic stability. The calculated band gap of K2MnF6, Rb2MnF6 and Cs2MnF6 materials advantages them for use in light-emitting diode technology. The p-type charge carriers, direct band gap, and flat conduction and valence bands make them as good thermoelectric materials. The major contribution to the magnetization comes from the unfilled Mn-3d orbital. The high static dielectric constant reduces the recombination rate of charge carriers and the presence of absorption peaks in the ultraviolet region are advantageous in the exploitation in the optoelectronic field. The flat valence and conduction bands, high p-type conductivity, good thermoelectric parameters, as well as non-toxicity make these compounds mainly attractive in the thermoelectric application.

We use an ab-initio approach to analyze the structural, electronic band structure, and thermoelectric properties of titanium dioxide (TiO2 in rutile phase), and we then use rutile-TiO2 nanoparticles to determine its effects on sol-gel-produced polyvinyl alcohol/silicon dioxide (PVA/SiO2) hybrid films. The synthesis of hybrid films involved the incorporation of 1 % rutile-TiO2 nanoparticles in the PVA/SiO2 matrix. The thermoelectric properties of the resulting hybrid films were characterized by Seebeck coefficient measurements, as well as electrical and thermal conductivities. The synthesis of PVA/SiO2/Nano-TiO2 films was accomplished with success. The chemical bonds have amply demonstrated that the PVA backbone is connected to the (SiO2-TiO2) network. TGA testing indicates that hybrid films are more resistant to higher temperatures than pure PVA films. SiO2 nanoparticles reveal more effective loading to improve dielectric characteristics compared to TiO2. The best results are obtained in cases of mechanical, thermal and electrical insulation when both nanofillers are integrated into the polymer matrix. The findings show that the thermoelectric performance of PVA/SiO2 hybrid films is improved by the addition of (1 %) rutile-TiO2 nanoparticles in the rutile phase. This study provides insights into the potential applications of rutile-TiO2 nanoparticles in enhancing the thermoelectric properties of hybrid materials and opens up avenues for further research in this area, and contributes to the growing body of knowledge on enhancing the thermoelectric properties of materials by incorporating rutile-TiO2 nanoparticles into hybrid films synthesized by the sol-gel method.

First-principle calculations using the Wien2k code and the GGA-mBJ exchange potential were used in the study of the thermodynamic, dynamic, chemical and elastic stability, as well as the electronic, optical and thermoelectric properties of Cs2(Sn, Pt, Te)I6. The presence of an intermediate band in Cs2(Sn, Pt, Te)I6 semiconductors confirmed by absorption peaks appeared at photon energy corresponding to the band gap enhances the efficiency of solar cells. The ideal band gap, high dielectric constants and optimal absorption make the double perovskites under study perform well in solar cells. The calculated minimum formation energy, Helmholtz free energy and phonon modes through the first Brillouin zone for the investigated Cs2(Sn, Pt, Te)I6 family confirm their thermal, thermodynamic and dynamic stability. The acoustic phonon contribution modes come from the Cs-6s and I-5p electrons, while the Pt-6s, Sn-5p, Te-5p and I-5p electrons participate in the optical phonon modes. The narrowness of the upper valence band and the band gap in the visible region for advantage this double perovskite in energy harvesting. The geometric Goldschmidt tolerance factor value between 0.8 and 1.0 and octahedral factor 0.41 indicate that double perovskite is more stable.

Effect of functional on structural, elastic, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels has been realized by WIEN2k code. The lattice constant of MgY2Se4 is slightly greater than that of MgLu2Se4, and these quantities are slightly deviated from the experimental values, where the error does not exceed 1.3%. The cohesive energy proves that both spinels are chemically stable in the normal case, and this stability is more pronounced in MgLu2Y4. The large ionic radius of Lu compared to Y explains the high bulk modulus of MgY2Se4 as well as its hardness. The spinels under study have Г → Г direct band gap located between 1.178 and 1.4 eV for all the functionals, proving their semiconductor nature. Se-s, Y-d, Lu-d states in MgY2Se4 and MgLu2Se4 dominate the upper valence band, while the first conduction band located between Fermi level and 1.5 eV is empty. There is a strong coupling between Se-p–Lu-p sites for MgLu2Se4 and Se-p–Y-p states in MgY2Se4, which reflects their hybridization. The high absorption in the ultraviolet range, the band gap between 1 and 2.4 eV and the refractive index in the range of 2.29–2.61 favour these spinels as absorbers in solar cells. Peaks of all the optical quantities studied relating to the mBJ–GGA functional are shifted to the right compared with GGA and GGA+SO approximations. The thermoelectric parameters were investigated as a function of photon energy and temperature using GGA+SO functional.

Double perovskite semiconductors have emerged as promising materials for next-generation optoelectronic and energy-harvesting applications due to their tunable electronic properties and structural stability. In this study, we investigate the optoelectronic, thermal, and thermoelectric properties of Cs2XI6 (X = Sn, Pt, Te) double perovskites using first-principles density functional theory (DFT) calculations. The electronic band structures reveal the presence of intermediate bands in Cs2XI6, which are crucial for enhancing the efficiency of intermediate-band solar cells (IBSCs) by enabling sub-bandgap photon absorption. The calculated bandgaps and optical absorption spectra demonstrate that these materials exhibit strong light absorption in the visible and near-infrared regions, making them suitable for solar energy conversion. Furthermore, the thermal properties, including lattice thermal conductivity and heat capacity, are analyzed to assess their thermal management capabilities. The thermoelectric performance is evaluated through the calculation of the Seebeck coefficient, electrical conductivity, and power factor, indicating their potential for waste heat recovery applications. Our results suggest that Cs2XI6 perovskites, particularly Cs2SnI6 and Cs2PtI6, exhibit excellent optoelectronic and thermoelectric properties, making them strong candidates for intermediate-band solar cells and other energy-related technologies. This study provides valuable insights into the design and optimization of double perovskite materials for sustainable energy applications.

Hybrid organic-inorganic double perovskites have garnered significant attention as promising materials for solar energy applications due to their tunable optoelectronic properties, structural versatility, and potential for low-cost fabrication. In this work, we explore the structural, electronic, and optical properties of K2(Sn,Pt,Te)Br6 hexahalometallate single crystals using a combination of experimental synthesis and first-principles density functional theory (DFT) calculations. The synthesized single crystals exhibit a cubic double perovskite structure with high crystallinity and stability, as confirmed by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Electronic band structure calculations reveal direct and indirect bandgaps in the visible range, making these materials suitable for efficient light absorption in solar cells. The presence of organic cations in the hybrid structure enhances charge carrier mobility and reduces recombination losses, as evidenced by photoluminescence (PL) and time-resolved spectroscopy. Optical absorption measurements demonstrate strong absorption coefficients in the ultraviolet-visible (UV-Vis) region, highlighting their potential for photovoltaic applications. Additionally, the thermal stability and defect tolerance of K2(Sn,Pt,Te)Br6 perovskites are investigated, showing excellent resistance to environmental degradation. Our findings suggest that these hybrid hexahalometallate double perovskites are promising candidates for next-generation solar energy technologies, offering a pathway toward high-efficiency, low-cost, and stable photovoltaic devices.

The main objective of this research is the explanation of the replacement of feldspar limestone imported from Spain with recycled automotive glass, in order to reduce waste and promote environmental sustainability. Details and efforts of making porcelain ceramics from local raw materials such as quartz, kaolin and glass are also given. Replacing the feldspar with reclaimed automotive glass shows the effect of the Na2O and CaO solvents contained in the glass on the sintering and crystallization of the studied porcelain. The results showed that the added glass contributes to the reduction of the density and the acceleration of the sintering process, by occupying the sites of the open spaces, observed in the samples not containing feldspars. By reaching a nonporous ratio at a temperature of 1000∘C, the melting of the material is accelerated due to the dissolved oxides it contains, in addition to the linear shrinkage rate in samples that contain a lot of glass reaching the normal level of porcelain (about 12%) at low temperature compared to ordinary porcelain

Structural, elastic, mechanical and electronic properties of pure and zinc-doped SrTiO3 at the concentration in the range (1–10%) are studied by first-principles calculations. The structural parameters of synthesized compounds agree well with the standard data depicting the growth of stable compounds. A slight obvious increase in the lattice constant of 3.9245Å is observed in Zn-doped SrTiO3 due to the deviation of the atomic radii of Zn and Ti. Elastic constants and mechanical parameters of SrTiO3 are closer to their available theoretical and experimental data. The investigated compounds exhibit brittle behavior for all Zn ratios. The doping zinc concentration reduces the indirect band gap value. The doping concentration 2%, gives a band gap value closer to the experimental one. The band gap of pure SrTiO3 is 1.827eV and after doping with Zn for concentration from 1% to 10%, the optimized values are 1.970, 1.886, 1.802, 1.718, 1.635, 1.552, 1.470, 1.389, 1.310, 1.231 and 1.154eV.

The crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites are studied within GGA, GGA-mBJ and EV-GGA functionals. The M − Cl bond lengths are shorter and especially in Cs2TiCl6 double perovskite, which reflects the strong interaction between M and Cl atoms and this is correlated with its better chemical stability. The negativity of formation energy and Helmholtz free energy and no imaginary phonon modes throughout the Brillouin zone confirm the thermal, thermodynamic and dynamical stability of these double perovskites. Semiconductors Cs2MCl6 (M = Se, Sn, Te and Ti) double perovskites with flat conduction and valence bands, and an indirect band gap are p-type carriers. A high Seebeck coefficient, adequate ZT values ​​and non-toxicity make these compounds attractive for thermoelectric applications at high temperature and spintronic technology. The empty first conduction band corresponds to their band gap, and the transition occurs from Cl-p to (Se-p, Sn-p, Te-p and Ti-d). The high static dielectric constant and the intense peak of the real part in the ultraviolet energy range favor less the recombination rate of charge carriers and their use in optoelectronic devices. The indirect band gap, high absorption in ultraviolet energy, high static refractive index make these cubic double perovskites as ideal materials for solar cell applications.

By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the anhydrous 4C16H10Br2O2 Bis (2-Bromobenzoyl) Methane crystals in Pbnc (N°60) and P21/c (N°14) space group are investigated. All computations are determined by a generalized gradient approximation, local density approximation and an ultra-soft pseudopotential. The calculated equilibrium parameters are in good agreement with their available experimental data. This calculation shows that the GGA/PW91 functional overestimate the lattice constant, unlike the LDA/CA-PZ. The Br–C bond distance of 1.856 (1.902) Å is comparable with experimental value of 1.901 (1.896) Å in Pbnc (P21/c) space groups. The direct band gap nature is obtained for both space groups Pbnc and P21/c, since the maximum of the valence band and the minimum of the conduction band are both situated at the YA center.

The fully spin-polarized Quaternary Heusler alloys CoFeXAs (X = Cr, Mn, and V) exhibit half-metallic stability along with a low direct band gap, high ultraviolet light absorption, significant spin polarization, According to the Slater-Pauling rule, CoFeCrAs, CoFeMnAs, and CoFeVAs display integer magnetic moments of 4 μB, 5 μB, and 3 μB, respectively. The minimal energy configuration favors the type I CoFeVAs alloy over the type III CoFeCrAs and CoFeMnAs alloys. In the case of CoFeCrAs and CoFeMnAs alloys, there is no minority-spin band gap near the Fermi level, indicating their classification as direct Г–Г band gap semiconductors. The strong hybridization of three-dimensional Co, Fe, and Mn atoms, with minimal input from V and As atoms, is evident. Parallel magnetic moments in Co, Fe, Cr, and Mn lead to ferromagnetic interactions, imparting ferromagnetic characteristics to these elements.

The crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites are studied within GGA, GGA-mBJ and EV-GGA functionals. The M − Cl bond lengths are shorter and especially in Cs2TiCl6 double perovskite, which reflects the strong interaction between M and Cl atoms and this is correlated with its better chemical stability. The negativity of formation energy and Helmholtz free energy and no imaginary phonon modes throughout the Brillouin zone confirm the thermal, thermodynamic and dynamical stability of these double perovskites. Semiconductors Cs2MCl6 (M = Se, Sn, Te and Ti) double perovskites with flat conduction and valence bands, and an indirect band gap are p-type carriers. A high Seebeck coefficient, adequate ZT values ​​and non-toxicity make these compounds attractive for thermoelectric applications at high temperature and spintronic technology. The empty first conduction band corresponds to their band gap, and the transition occurs from Cl-p to (Se-p, Sn-p, Te-p and Ti-d). The high static dielectric constant and the intense peak of the real part in the ultraviolet energy range favor less the recombination rate of charge carriers and their use in optoelectronic devices. The indirect band gap, high absorption in ultraviolet energy, high static refractive index make these cubic double perovskites as ideal materials for solar cell applications.

In the pursuit of sustainable porcelain production, this research examines the potential of using recovered automotive glass as a substitute for traditional feldspar, specifically feldspar imported from Spain. Porcelain samples were sintered at different temperatures and with varied proportions of automotive glass. The crystalline phases formed post-sintering were determined through X-ray diffraction and quantified by dissolving the porcelain in concentrated hydrofluoric acid. Results revealed that the inclusion of automotive glass, owing to its dissolved oxide content, accelerated the porcelain melting process and led to an increase in the vitreous phase. Notably, anorthite phases became dominant and mullite formation was evident at 1100 °C, stabilizing in samples G00 and G10, and then increasing at 1200 °C due to the emergence of secondary mullite. This secondary mullite forms from the residual silica after the …

The Quaternary Heusler alloys CoFeXAs (X = Cr, Mn and V) fully spin-polarized with half-metallic stability, show low direct band gap, high absorption in the ultraviolet light, high spin polarization and adequate Seebeck coefficient. CoFeCrAs, CoFeMnAs and CoFeVAs have an integer magnetic moment of 4 μB, 5 μB and 3 μB according to the Slater-Pauling rule. The obtained minimal energy favors the type I CoFeVAs alloy over the type III CoFeCrAs and CoFeMnAs alloys. For CoFeCrAs and CoFeMnAs alloys, there is no band gap close to the Fermi level in the minority-spin, suggesting that they are direct Г–Г band gap semiconductors. Three-dimensional Co, Fe, and Mn atoms hybridized strongly, with little input from V and As atoms. Co, Fe, Cr, and Mn all have parallel magnetic moments, which results in ferromagnetic interactions between these atoms and gives these elements their ferromagnetic character.

All studied properties of FeX (X = Pt, Pd) in austenitic and martensitic phases are investigated within Local Spin Density Approximation as exchange functional. The structural parameters at equilibrium for ferromagnetic tetragonal FePt and FePd a = 3.911 Å, c = 3.842 Å and a = 3.816 Å, c = 3.736 Å, and the lattice constant for ferromagnetic cubic FePt and FePd a = 4.9304 Å and a = 4.905 Å agree well with their available theoretical and experimental data. FePd and FePt formation enthalpy of the martensitic phase was −12625.73 eV and −39414.97 eV, while in the austenitic phase it was −12625.33 eV and −39413.97 eV. The rock-salt FePd (tetragonal FePt) is more stable than tetragonal FePd (rock-salt FePt). For both compounds, the anisotropy is more pronounced in the martensitic phase.

Ab-initio simulations based on density functional theory as contained in the WIEN2k code using
GGA, GGA+U, and mBJ approximations were used to perform the calculations. The energy of
cohesion is minimal for FeMnCrSb, indicating that it is the most stable structure, with a lattice
constant of 5.95 Å and 6.2184 Å for GGA and GGA+U. The ferromagnetic state is less stable than
ferrimagnetic states in all studied quaternary Heusler. All the band structures are metallic, with
the exception of the spin up case using GGA+U and mBJ approaches, where the semiconducting
character is predicted. The amount of absorption and band gap validates the candidature of
CoFeCrAl, CoFeMnSi, CoMnCrSi, and FeMnCrSb as absorber materials for photovoltaic devices.
The high values of 0.8, 0.9, 0.95 and 1 for figure of merit (ZT) at 300 K were obtained for
CoFeMnSi, CoFeCrAl, CoMnCrSi, and FeMnCrSb allowing their use in spintronic and thermo-
electric applications. The resistivity of studied quaternary alloys is little sensitive to the tem-
perature, while the electronic conductivity and power factor are proportional to the temperature.

The functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states. The Bi breadth PDOS was obviously less in the valence band region compared to Ga and O, with fewer peaks than there were for Ga and consequently Ga-O hybridization is more powerful than Bi-O hybridization. All optical spectra obtained by using mBJ-GGA and EV-GGA approaches have the same profile. At the same energy as the indirect M-X band gap values of 2.24 and 2.56 eV for EV-GGA and mBJ-GGA, the imaginary component reaches non-zero magnitude. The increase in temperature from 300 to 800 K reduces the Seebeck coefficient in BiGaO3 from (3000 to 1500) μV/K. As p-type and n-type ZT have similar values, BiGaO3 has the same thermoelectric efficiency whether it is p-type or n-type.

The objective of this work concerns the enrichment of the base of exactly solvable spatially variable potentials and masses of the Schrödinger equation, and to give a tool for the analysis of transport phenomenon in semiconductor heterostructures. That became essential for the prediction of the performances of these new materials. In these materials, the effective mass of the charge carriers depends on the position. Then the problem of the choice of the generalized hamiltonian with position-dependent mass is posed. We study a one-dimensional system with trapezoidal potential and mass barriers to surround the hamiltonian suggested by Von Roos:
We have calculated the wave’s functions resulting from the generalized Schrödinger equation for various shapes of position-dependent potentials and masses. We have deducted the transmission and reflection coefficients. And afterward, we study the influence of the choice of the ambiguity parameters and used in the literature on the behavior of the transmission coefficients according to energy.

he structural, electronic and optical properties of CuGaX2(X=S,Se) crystals with a chalcopyrite structure were investigated using first principles projector augmented wave (PAW) method with the PBE-GGA functional and the modified Becke-Johnson (mBJ) potential including the The results show finite band gaps in all the compounds with mBJ found to have indirect band gaps, and the tellurides are effective direct band-gap semiconductors. The calculated optical quantites using mBJ and SOC show low energy loss and reflectivity, and high absorption capability in the infrared and visible regions for CuGaX2(X=S,Se) which suggest potentials of using these compounds for solar cell applications.

Cation disorder in cobalt ferrite spinels have significant effects on its electronic, magnetic and optic behavior. The cations inversion effect between tetrahedral (T d) and the octahedral (O h) positions on electronic and magnetism in Co 1− y Fe y (Co y Fe 2− y) O 4 with 0≤ y≤ 1 cobalt ferrites is reported. It is found that cobalt ferrites exhibit strong ferrimagnetic ordering between both sites (O h) and (T d). In addition, It is concluded that the arrangement of the Co (O h)-Fe (T d) pair is preferred and total energy depen d strongly on the occupation of Co and Fe on (T d) and (O h) positions respectively. A moderate tendency for cation inversion in the compound under study is obtained within GGA+ U. The results also show while the magnetic moment of Co tet/Fe octa or Co octa/Fe tetra almost is constant, the total spin magnetic moment decreases linearly with y from 7.00 μ B for y= 0 up to 3.00 μ B for y= 1. It is noted that the …

We report ab initio investigation of structural, electronic, magnetic and optical properties of the NiFe 2 O 4 compound. Hubbard parameters are computed for both Ni and Fe atoms. Employing generalized gradient approximation (GGA) and GGA+ U approximations and taking into consideration four possible types of atomic arrangements, we identify the most stable structural–magnetic configuration of the system. Interestingly, the inverse spinel NiFe 2 O 4 compound is found to exhibit a ferrimagnetic structure. The ground state structural lattice parameters and the interatomic distances of spinel NiFe 2 O 4 compound are computed. Furthermore, band structure calculations demonstrate that NiFe 2 O 4 compound exhibits large band gaps in both spin configurations with a large magnetic moment. Energetically, ferrite nickel favors the inverse spinel phase in which Fe and Ni cations in either octahedral or tetrahedral sites …