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We report on the temperature and field dependences of magnetization, magnetic specific heat, and magnetic entropy of the ferromagnetic SmFe 3 ( T C ≈ 655 K) and ferrimagnetic ErFe 3 ( T C ≈ 600 K, compensation temperature ≈ 230 K) compounds using the mean-field theory (MFT). The magnetocaloric effect (MCE), namely, the isothermal change in entropy (∆Sm) and the adiabatic change in temperature (∆Tad), is determined using the well-known Maxwell relation. Density Functional Theory (DFT), as implemented in the WIEN2k electronic code, is used to perform the ab-initio calculation of the elastic constants, bulk and shear moduli, and density-of-states. Using the electronic coefficient of specific heat ( γ e ) and the Debye temperature ( θ D ), the electronic and lattice contributions to the total specific heat and total entropy are computed, respectively. The ferrimagnetic ErFe 3 exhibits both direct and inverse MCE, while SmFe 3 exhibits only direct MCE effects. For SmFe 3 , the maximum Δ S m for a 7T field change is approximately 1.29 J/mol K. For the same field change, the maximum direct and inverse | Δ S m | for ErFe 3 are approximately 0.69 and 0.74 J/mol K, respectively. At their respective Curie temperatures, SmFe3 and ErFe3 exhibit adiabatic temperature changes of about 8 and 5 K, respectively, for a 7 T field change. The Arrott plots and universal curves, along with specific aspects of the thermomagnetic and magnetocaloric properties, are used to examine the order of the magnetic phase transition in these two systems. [ABSTRACT FROM AUTHOR]

Transparent conducting oxides (TCOs) from the semiconductor family have garnered considerable interest due to the growing popularity of optoelectronic and thermodynamical applications. Our present study has presented findings on the electronic, optical, and thermodynamic characteristics of spinel oxide MnGa2P3H4NO14; using density functional theory (DFT), we utilized first‐principles calculations carried out with the Wien 2 k software package. The calculations were performed using the generalized‐gradient‐approximation plus Hubbard potential U (GGA+U) method for the doped materials. The band structure calculation reveals that the parent compound exhibits a semiconducting nature and a direct band gap of 2.9 and 1.7 eV for spin‐up and down channels, respectively. The stability of the material is assessed by evaluating its formation energies, which reveal that spinel oxide exhibits the highest stability. The thermodynamic properties are determined using the quasiharmonic Debye model, implemented in the GIBBS 2 code. Furthermore, the quasiharmonic Debye model examines the pressure and temperature dependence of all parameters related to the investigated spinel oxides. In order to evaluate the effectiveness of the radiation shielding, we computed the mass attenuation coefficient for the XCOM program that was investigated from the sample. In addition, linear attenuation, half‐value layer, and mean free path values have been evaluated. A thorough investigation into the dielectric function's optical characteristics was conducted. It has been found that the dielectric function exhibits a wide range of energy transparency. The discovery of UV‐absorbing materials with extremely narrow band gaps suggests their potential use in optoelectronic and solar cell applications. These results provide solid proof and motivation for seeking cutting‐edge optoelectronic materials and technology. [ABSTRACT FROM AUTHOR]

This paper presents a theoretical investigation utilizing the full-potential linearized augmented planewave method (FP-LAPW) within density functional theory (DFT) framework, implemented in the Wien2k program. Analysis reveals that Sr2DySbO6 (t = 0.991) and Sr2LaSbO6 (t = 1.01) exhibit theoretical tolerance factors suggesting their crystallization in a face-centered cubic form (FCC) with space group (Fm3m; No. 225). Notably, Sr2DySbO6 demonstrates a slightly higher stability (χ_ value of 2.1207) compared to Sr2LaSbO6 (χ_ value of 1.9902). Both compounds also show negative formation energies, suggesting that they are feasible for experimental synthesis and structurally stable. Stability is further confirmed by structural optimization by atomic relaxation and total energy reduction against unit cell volume. Both compounds exhibit ductility, anisotropy, ionic bonding nature, elastic stability, resistance to plastic deformation, and central force crystal properties. Sr2DySbO6 electronic characteristics reveals that it is metallic, whereas Sr2LaSbO6 is insulating. Energy-wise, optical properties are assessed between 0 and 15 eV. Both the compounds have demonstrated noteworthy UV responses are making use of the unique characteristics and high energy of UV light for a range of creative uses. Overall, these findings advocate for experimental exploration of these compounds, hinting at potential applications. [ABSTRACT FROM AUTHOR]

Herein, we investigated the physical properties of AGeO3 (A = Mg, Cd) using the WIEN2k package within the framework of density functional theory. Structural analysis validated the stability of these perovskites by confirming that they crystallize in a cubic structure with the space group pm-3m (#221). By employing Poisson's ratio and the Pugh criterion, CdGeO3 was found to exhibit ductile behavior, while MgGeO3 is brittle. The electronic properties were assessed through computation of the band profiles and the density of states. Our mBJ calculations revealed the semiconducting nature of the material, with an indirect bandgap (M– Γ) of 3.2/2.3 eV for MGeO3/CdGeO3. Furthermore, the outcomes concerning the total and partial density of states validated the degree of electron localization within specific bands. The optical behavior of the title compounds was investigated by computing the complex dielectric function, absorption coefficient, extinction coefficient, refractive index, optical conductivity, reflectivity, and energy loss function for the energy spectrum spanning from 0 to 40 eV. Our findings indicate the encouraging prospects of the studied compounds for use in optoelectronic devices. [ABSTRACT FROM AUTHOR]

Context: In this study, the structural, elastic, electronic, and optical properties of Cs2GeBeBr6 and Cs2SnBeBr6 halide double perovskites (HDPs) were investigated using density functional theory (DFT) calculations. Notably, the Tran-Blaha modified Becke-Johnson (TB-mBJ) method was employed to predict indirect band gaps of 2.434 eV for Cs2GeBeBr6 and 2.855 eV for Cs2SnBeBr6. The stability of these compounds in a cubic (Fm-3m) structure was confirmed through formation energy, cohesive energy, tolerance factor, and elastic constants. Furthermore, the ductile nature of the materials was demonstrated through Poisson's and Pugh's ratios. Our optical property analysis, spanning the 0–13 eV energy range, revealed key insights into the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. These results highlight the potential of Cs2GeBeBr6 and Cs2SnBeBr6 for future optoelectronic and photovoltaic applications. Methods: In this investigation, we employed density functional theory (DFT), implemented using the Wien2k package. The exchange and correlation potentials were treated using the generalized gradient approximation (GGA) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) method. To evaluate dynamic stability, we analyzed the phonon band structures using the CASTEP code. [ABSTRACT FROM AUTHOR]

Based on density functional theory (DFT), the electronic, structural, and optical properties of bismuth oxyfluoride (BiOF) are investigated by using various exchange–correlation functionals. The local density approximation (LDA), Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), Perdew-Burke-Ernzerhof generalized gradient approximation for solids (PBEsol), and Wu-Cohen (WC) functionals are implemented in Wien2k software. Modified Becke-Johnson (mBJ) and unmodified Becke-Johnson (umBJ) potentials are also applied to obtain an enhanced band gap. Spin–orbit coupling effect (SOC) is also taken into consideration due to the heavy Bi atom. When employing the PBE+umBJ potential, BiOF exhibits the most enhanced band gap energy, with a direct band gap energy of 3.72 eV. Moreover, optical properties such as dielectric functions, absorption coefficients, and optical conductivities are also calculated for photon energies up to ̴̴ 14 eV. In comparison to other available theoretical and experimental findings, the calculated results are in good agreement. [ABSTRACT FROM AUTHOR]

Hydrogen storage has gained popularity recently due to its advantages as an energy source. Research on hydrogen storage applications primarily focuses on evaluating the ability of newly introduced compounds to store hydrogen. We have analyzed the physical characteristics of Cesium-based double perovskites Cs 2 XGaH 6 (X = Al, Na) using the first-principles calculations incorporated in the Wien2K code. Exchange correlation is treated through two approximations, such as PBE-GGA, to compute the structural and mechanical traits of Cs 2 XGaH 6 (X = Al, Na), and mBJ approximation to compute the optoelectronic and transport characteristics. The mechanical stability and brittleness of Cs 2 XGaH 6 (X = Al, Na) compounds are revealed by the examination of the elastic stiffness constants. The thermodynamic and mechanical stabilities for double perovskites are assessed in detail. Electronic properties revealed indirect bandgap of 1.89 eV and 3.08 eV for Cs 2 AlGaH 6 and Cs 2 NaGaH 6 , respectively. The optical traits are evaluated using the Kramer-Kroing complex equation. Several optical characteristics for Cs 2 XGaH 6 (X = Al, Na) have been have been examined and calculated. In the ultraviolet UV spectrum, absorption spectra reveal a rise in the redshift. For hydrogen storage, Cs 2 XGaH 6 (X = Al, Na) are attractive contenders due to their low energy losses at maximum absorption and highest static refractive index values. The gravimetric hydrogen storage capacity has been achieved up to 1.62 wt% for Cs 2 AlGaH 6 and 1.64 wt% for Cs 2 NaGaH 6. Moreover, the Cs 2 AlGaH 6 is found to be effective for hydrogen reduction, while Cs 2 NaGaH 6 is has better performance for oxygen reduction. In conclusion, this study provides evidence that Cs 2 XGaH 6 (X = Al, Na) can be used as a viable solution for efficient hydrogen storage and photocatalytic activities. • First-principles calculations have been performed to investigate the photocatalytic and hydrogen storage capacity of Cs 2 XGaH 6 (X = Al, Na). • The optimization cures, negative formation energy and tolerance factor show the stability of the studied compounds. • For hydrogen storage, Cs 2 XGaH 6 (X = Al, Na) are attractive contenders due to their low energy losses at maximum absorption. • Photocatalytic properties show the excellent response of Cs 2 XGaH 6 (X = Al, Na) for solar hydrogen synthesis. [ABSTRACT FROM AUTHOR]

Double perovskites based on rubidium have demonstrated potential for obtaining high solar cell power conversion efficiencies. Their distinct crystal structure and electrical characteristics influence these materials' potential as effective light absorbers. In this present manuscript, a detailed scrutiny of the physical aspects of halide perovskites Rb2TlAsI6 and Rb2TlGaI6 is presented using density functional theory framework implanted in Wien2K code using. Modified Becke Johnson potential is employed to treat the exchange–correlation effects. A computed tolerance factor, octahedral tilting, and formation energy ensure the structural and thermodynamic stability of given structures. Three independent elastic constants and mechanical properties were computed using the Thomas Charpin method. Ductile nature of Rb2TlAsI6 and brittle nature for Rb2TlGaI6 is revealed from computed mechanical attributes. The Debye temperature for Rb2TlGaI6 (171.32 K) is noted higher than Rb2TlAsI6 (144.53 K). Electronic properties revealed a direct bandgap (1.09 eV) for Rb2TlAsI6 and an indirect bandgap (1.2 eV) for Rb2TlGaI6. Optical properties indicate high polarization and absorption of incident light, which is suitable for photovoltaic applications in the visible spectrum. [ABSTRACT FROM AUTHOR]

Cesium-based halide double perovskites have wide range of applications, and have emerged as a promising class of materials in the field of photovoltaic, optoelectronics and catalysis. In this manuscript, the Wien2K simulation code is used to analyze the effect of multiple potentials on the optoelectronic, mechanical and structural traits of Cs2InBiF6 by employing the FP-LAPW method. The electron–ion interactions are taken in account by using LDA, GGA-PBE-sol, WC-GGA, GGA-PBE and TB-mBJ approximations. The crystal structure is relaxed and the results are fitted by using Birch–Murnaghan equation. The elastic properties reveal that Born's stability criteria are fulfilled by C11, C12 and C44. Furthermore, the hardness factor and machinability index reveals that material is highly malleable. The band structure profiles reveals direct bandgap of 2.22 eV, 2.25 eV, 2.28 eV, 2.32 eV and 3.00 eV for LDA, PBE-sol, WC-GGA, GGA and mBJ potentials, respectively. The electromagnetic interaction with the material reports maximum polarization and dispersion in the UV region making this material viable for sunscreens, UV-blocking coatings, and photodetectors. [ABSTRACT FROM AUTHOR]

Materials with versatile physical properties are essential for contemporary physical society, especially in electronics, renewable energy, transportation, medicine, and more. This intact capability holds the potential for a revolutionary shift towards environmentally friendly renewable energy sources. Consequently, the exploration of materials that encompass multiple functions becomes highly imperative. This study is concentrated on comprehending the physical characteristics of elastic and optoelectronic materials to propose novel, highly efficient materials suitable for photovoltaic device applications. Within this paper, the fundamental study of fluoroperovskite properties in the context of density functional theory is undertaken, employing the full potential linearized augmented plane wave approach. Specifically, fluoroperovskite ZnXF3 (X = Sr, Ba) is scrutinized concerning its structural, electronic, optical, and elastic attributes. The optimized crystal structural parameters for both compounds are determined as 4.41 Å for ZnSrF3 and 4.52 Å for ZnBaF3, employing the Birch-Murnaghan fitting approach for the unit cell energy versus unit cell volume. All fundamental physical properties are subsequently calculated using these optimized lattice constants. To address strongly correlated electron systems, the recently developed Modified Beck-Johnson potential is employed in this research. The tolerance factor "τ" is computed for both materials, yielding values of 0.98 for ZnSrF3 and 0.86 for ZnBaF3, affirming the structural stability of these perovskite crystal structures. The analysis of electronic properties reveals that both compounds exhibit a metallic behavior, for ZnXF3 (X = Sr, Ba) fluoroperovskites. Furthermore, the research explores the potential of these selected compounds by computing their optical properties within the energy range of 0–14 eV for incident photons, with a focus on potential optoelectronic applications. Additionally, mechanical properties for both materials are assessed using the IRelast package, with results indicating that ZnXF3 (X = Sr, Ba) fluoroPerovskites are mechanically stable, resistant to abrasion, ductile, and anisotropic. The precision and accuracy of the reported findings provide strong support for the potential applications of zinc-based ZnXF3 (X = Sr, Ba) fluoroperovskites in photovoltaic and modern semiconductor industries. [ABSTRACT FROM AUTHOR]

A new group of halides AgXF3 (X = Cr, Zr) compounds having perovskite structures were studied via the first principle approach supported on DFT, coded within WEIN2K and their properties were extensively investigated. Both AgCrF3 and AgZrF3 materials were confirmed to have the stability in the cubic structures because of having the Gold-Schmidt tolerance factor values in the range of stability. The band-gap information of all these materials were gathered by using the method of the modified Becke-Johnson potential. The metallic nature was found for the studied materials. The material AgCrF3 showed the greater tendency to restrain both the alteration in shape as well as in volume. Both AgXF3 and AgXF3 materials the showed nature of ductility, which was confirmed from both the Poisson's ratio and Pugh's ratio calculations and also the ionic nature of bonding was detected for all the studied materials. Moreover, the high optical reflectivity for both compounds are found. The obtained metallic nature and high optical reflectivity make them appropriate for electrode material and reflective coating. [ABSTRACT FROM AUTHOR]

In this study, we present the findings of a comprehensive investigation using first-principles methods to analyze the physical characteristics of the structural, electronic, optical, and elastic properties of the LmGaAs2 (Lm = In, Eu, Ta) chalcopyrites. The calculated equilibrium parameters exhibit a high level of agreement with the experimental counterparts that are currently available, thereby providing evidence of the accuracy of the outcomes that were reported. The elastic properties, such as bulk modulus, shear modulus, Young's modulus, and Poisson's ratio, have been derived related to mechanical stability and anisotropic sound velocities. Based on the examination of the energy band dispersions, it has been determined that the investigated compounds exhibit semiconductor properties. These compounds possess direct band gaps within the 1.4–2.0 eV range, specifically positioned within the visible spectrum. The determination of the origins of the electronic states that make up the energy bands is achieved through the utilization of the Partial Density of States diagrams. Frequency-dependent linear optical parameters are calculated within an energy range of 0 to 14 eV for investigated chalcopyrites for both spin channels of compounds. The large value of birefringence in a wide frequency range ensures phase-matching capabilities. The materials exhibit potential sources for solar cells and LED applications in the optoelectronic industry. [ABSTRACT FROM AUTHOR]

This article examines the optoelectronic and transport properties of ZnxAxSiGeN4 (A = Mn, Eu) through a comprehensive study. The study utilizes first-principles density functional theory (DFT) calculations with the Wien2k code. The optimized structural parameters, including the tolerance factor, critical radius, and formation energy, were initially determined. The energy band structure, densities of electronic states, and energy dependence of the optical functions were determined. The observed phenomenon exhibits a reduction in the energy difference between the valence and conduction bands for the materials under investigation. Precisely, the band gaps were measured to 4.1 eV, 2.0 eV (up)/2.8 eV (dn), and 0.8 eV (up)/2.4 eV (dn), respectively, for the respective doping of Eu and Mn. It has been determined that the material exhibits a direct band gap with a transition occurring along the Γ–Γ symmetry point. The electronic interband changes responsible for the observed optical spectra were identified. The thermoelectric parameters, such as the Seebeck coefficient, electrical and thermal conductivities, and figure of merit, were calculated using the standard Boltzmann transport theory in parallel. Based on our findings, it has been determined that the compounds under investigation exhibit promising characteristics that make them viable contenders for utilization in thermoelectric applications. The process of doped compounds Zn0.95Eu0.05SiGeN4 and of Zn0.95Mn0.05SiGeN4 has the potential to alter the characteristics of the material significantly, suggesting being promising for utilization in emerging fields such as advanced electronics and photovoltaic. [ABSTRACT FROM AUTHOR]

We evaluate the structural, optoelectronic, and mechanical characteristics of the novel Rb2CaSnCl6 and Rb2CaSnI6 through density functional theory within the WIEN2K framework. The formation energies and volume optimization provide evidence for the structural stability of these compounds. The optimized lattice constants for Rb2CaSnCl6 and Rb2CaSnI6 are found to be 11.21 Å and 12.45 Å, respectively while their respective formation energies are calculated as − 2.5 Ry and − 1.6 Ry. Similarly, the grounds state energies are calculated − 31,184.32 Ry and − 111,074.60 Ry. We find that Rb2CaSnCl6 is an insulator with a bandgap energy of 3.50 eV when the modified Becke-Johnson (mBJ) approximation is applied and that Rb2CaSnI6 is directly semiconducting with a wide bandgap energy of 2.70 eV. Evaluations of mechanical stability show that both materials are mechanically stable and their constituent atoms are bound together by ionic interactions, indicated by the positive value of Cauchy's pressure: 46. 32 and 21.93 for Rb2CaSnCl6 and Rb2CaSnI6, respectivley. Nevertheless, our investigation showed that Rb2CaSnI6 behaves as a ductile material while Rb2CaSnCl6 is brittle. We also investigate a variety of optical characteristics such as dielectric function, refraction, reflectivity, energy loss function, and extinction coefficient. The static dielectric function was found to be 2.9 and 4.3 for Rb2CaSnCl6 and Rb2CaSnI6, respectively. Rb2CaSnI6 exhibited greater optical conductivity, indicative of it being a better metallic than the Rb2CaSnCl6. The optical investigation suggests that these materials have a great deal of promise for cutting-edge optoelectronic applications, especially in the ultraviolet (UV) spectrum due to their large electronic band gap. These results offer a solid basis for future research into these intriguing materials by experimentalists. [ABSTRACT FROM AUTHOR]

Due to their stability, eco-friendly nature, lack of lead, and high performance, double perovskites are promising materials for solar cells, thermoelectric generators, and renewable energy applications. This study investigates the structural, dynamical, elastic, and optoelectronic properties of Cs2TlGaX6 (X = Cl, F) compounds using first-principles calculations with the WIEN2k code. While the PBE-GGA method accurately predicts ground state properties, it underestimates band gaps. To address this, the TB-mBJ approach, known for precise semiconductor bandgap calculations, was used. Calculated formation energy confirmed the thermodynamic stability of both compounds, with Cs2TlGaF6 (-2.81 eV) more stable than Cs2TlGaCl6 (-1.79 eV). Imaginary frequencies absence indicates phonon stability. Structural optimization plots reveal stable unit cell configurations, and elastic property analysis confirms their ductile nature and resistance to cracking. Cs2TlGaCl6 behaves as an indirect wide band gap semiconductor (3.78 eV), suitable for various applications, while Cs2TlGaF6 exhibits insulating behavior with a larger band gap (6.23 eV). Optical properties were also calculated, suggesting potential applications in optoelectronics, photonics, and semiconductors within the ultraviolet energy ranges. [ABSTRACT FROM AUTHOR]

The present study employs rigorous DFT analysis using WIEN2k for the best suitability of the Cr2O3 as an electron transport layer, synergetic with nontoxic and thermally stable CsSnCl3 perovskite solar energy storage device, configured as FTO/Cr2O3/CsSnCl3/CBTS/Au. The main objective of our investigation is to improve the device performance by optimizing thickness, carrier concentration, bulk defect density of each layer, interface defects, operating temperature, as well as the impact of parasitic elements on device performance. SCAPS‐1D tool was used to optimize the novel device architecture. The simulation results reveal that a CsSnCl3 layer with an optimized thickness of 800 nm and a doping concentration of 1 × 1015 cm−3 yields noteworthy outcomes, specifically, champion efficiency (휂) of 22.01% along with an open‐circuit voltage (Voc) of 1.12 V, a short‐circuit current (Jsc) of 23.86 mA/cm2, and a fill factor of 81.65%. These improved findings were compared with existing theoretical and experimental reported data and found to exhibit the best performance. The present research substantially enhances the understanding of eco‐friendly CsSnCl3 perovskite solar cell optimization, thereby extending its applicability to future photovoltaic and optoelectronic devices. [ABSTRACT FROM AUTHOR]

The physical performance of the double half-Heusler compounds, namely ScNbRh2Bi2 and ScTaRh2Bi2 based on structural, electronic, optical and thermoelectric properties, has been investigated. The information gathered showed that both substances are stable nonmagnetic alloys. The electronic characteristics of ScNbRh2Bi2 and ScTaRh2Bi2 exhibit direct energy band gaps of 0.629 and 0.903 eV, respectively. The optical properties reveal a high absorption coefficient that increases steadily over the visible light spectrum. These substances also have high visible-spectrum reflectivity, making them perfect for optoelectronic uses like solar and photovoltaic cells. Furthermore, these materials are an extraordinary possibility for thermoelectric applications because of their high figure of legitimacy and Seebeck coefficient (S) values. However, there are no hypothetical or exploratory data for these compounds to compare with what we reported. We think that the ongoing review will be beneficial for upcoming experimenters trying to tentatively assemble these synthetic compounds. [ABSTRACT FROM AUTHOR]

This study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively investigate the structural, electronic, elastic, and optical properties of Rb2TlIrF6 and Rb2TlRhF6 double perovskite compounds. Structural stability assessments affirm that both materials maintain their integrity under standard conditions, demonstrating robust frameworks. The calculated elastic constants reveal mechanical stability, elasticity, and directional anisotropy, emphasizing their resilience and adaptability in varied environments. Electronic band structure calculations categorize Rb2TlIrF6 and Rb2TlRhF6 as direct bandgap semiconductors, with respective bandgaps of 2.61 eV and 1.94 eV at the L–L symmetry points, underscoring their potential in optoelectronic applications. The optical properties were analyzed through key parameters: refractive index n(ω), optical conductivity σ(ω), reflectivity R(ω), absorption coefficient α(ω), and extinction coefficient k(ω). Additionally, the real and imaginary parts of the dielectric function ∊1(ω) and ∊2(ω) were evaluated, indicating effective light interaction and absorption properties in the visible to UV range. These findings suggest that Rb2TlIrF6 and Rb2TlRhF6 exhibit advantageous optoelectronic characteristics suitable for semiconductor and next-generation electronic devices.

The zinc-based perovskites ZnLiX3 (X = Cl or F) were investigated for their structural, electronic, and optical properties using the WIEN2k package within density functional theory (DFT). Structural properties were calculated using the generalized gradient approximation (GGA), while the modified Becke-Johnson (mBJ) potential was applied for a more accurate description of the optical and electronic properties. Both compounds are confirmed to be stable, crystallizing in the cubic Pm-3 m (No. 221) space group. ZnLiCl3 has an indirect band gap of 0.30 eV between the Γ and M symmetry points, indicating semiconducting behaviour, while ZnLiF3 exhibits an indirect band gap of 5.45 eV, typical of an insulating material. The electronic states contributing to the band structure were analyzed using the total density of states (TDOS) and partial density of states (PDOS). Optical properties, evaluated in the energy range of 0–14 eV, reveal strong optical conductivity and absorption at higher energies, while both materials show transparency to lower-energy photons. These findings suggest that ZnLiCl3 and ZnLiF3 are suitable candidates for high-frequency UV optoelectronic device applications.

Ab initio Density Functional Theory calculations, using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation and Hubbard-U term were used to investigate the structural properties, whereas Tm-mBj used for electronic, optical thermodynamic properties of Al-based fluoroperovskite compounds AlMF3 (M = Ca and Cd). With a careful investigation of the contribution from various bands, using total and partial density of state curves, electronic band structure analysis, identified AlCaF3 and AlCdF3 as direct band gap materials. Calculations of optical spectra spanning from 0 to 40 eV were done, including real and imaginary parts of the dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, and extinction coefficients. In the present work, thermodynamic properties are also investigated by using Gibbs package integrated in quasi harmonic. Because of their unique optical properties, the materials are suggested to have potential applications in optoelectronic devices. [ABSTRACT FROM AUTHOR]

This study involves the investigation of the double perovskite A2NbTbO6 (A = Ca, Sr, and Ba) using the PBE-GGA approximation under the quantum-based DFT (density functional theory) within the WIEN2k code. The materials A2NbTbO6 (A = Ca, Sr, and Ba) are cubic crystals with space group Fm3m-225 and non-magnetic behavior. The structural, electrical, optical, and thermoelectric characteristics of the given materials have been investigated. Band gap and density of state calculations are used to explain the electronic properties of the materials under study with the PBE-GGA approximation. The results made it abundantly evident that the materials are pure semiconductors with direct band gaps. Complex dielectric function, refractive index ƞ(ω), extinction coefficient K(ω), optical conductivity σ(ω), absorption coefficient α(ω), reflectivity R(ω), and loss parameter L(ω) are analyzed to explain the optical behavior of the materials. Charge carrier concentration (n), electrical conductivity (σ/t), Seebeck coefficient (S), power factor (PF), thermal conductivity (K/t), specific heat capacity (Cv), and magnetic susceptibility (χ) are investigated to find the material's thermal properties which show the ability of materials in green energy (eco-friendly) production devices and good candidates for optoelectronics especially for solar cell. The BoltzTraP code, which is part of the WIEN2k code, is used to calculate these properties. The cubic compounds Ca2NbTbO6, Sr2NbTbO6, and Ba2NbTbO6 have band gaps of 1.93 eV, 1.89 eV, and 1.87 eV, respectively and are direct band gap materials are confirmed from the band gap structures. By these calculations, all the characteristics are examined to produce new materials for sustainable devices and renewable energy applications like solar cells, and optoelectronics. [ABSTRACT FROM AUTHOR]

BMS (BaMgSiO4) is a promising candidate for inorganic photochromatic materials with excellent opto-electronic properties. Because of its applications in high density optical memory and LEDs, the host matrix BMS has piqued the interest of academics all over the world. In this study, the generalized gradient (GGA and GGA + U) approximations were used to examine the electronic structure and optical properties of BaMgSiO4:Eu, including dielectric function, refractive and extinction coefficients, the optical conductivity, reflectivity, and absorption spectra. It is found that the substitution of Eu ions has reduced the energy band gap of BaMgSiO4. Our findings show that the band gap and optical characteristics of BaMgSiO4 compound are better described by GGA + U method. Future research can use this study as a guide, and it contributes to extending the capabilities of BaMgSiO4 materials to optical applications. The results of this study suggest that phosphide semiconductors could be used in solar cells. [ABSTRACT FROM AUTHOR]

This study provides a comprehensive analysis of the cubic double‐perovskite compound Pb2ScTaO6, exploring its structural stability, electronic, optical, and mechanical properties. The material's response to hydrostatic pressure, using density functional theory with the FP‐LAPW approach, is investigated. The analysis, validated by experimental and theoretical data, reveals Pb2ScTaO6's semiconductor nature with a bandgap of 3.129 eV, which decreases under hydrostatic pressure. Furthermore, the assessment of the material's elastic constants confirms its mechanical stability and the optical properties across ultraviolet and infrared spectra suggest potential applications in optoelectronic devices. [ABSTRACT FROM AUTHOR]

This study employs a first-principles approach to comprehensively examine the structural, electronic, optical, and magnetic properties of the thermodynamically stable scintillating double perovskite halides A 2 N a T a X 6 ( A = C s , R b ; X = C l , B r , I ). The dynamic stability of these materials were explained based on deduced phonon properties. Our analysis reveals that these compounds exhibit intriguing electronic behavior with spin polarization, demonstrating half-metallicity. In spin-up, the band gap is found to be zero, while in spin-down, it falls within the range of 3 to 4 eV with the incorporation of DFT+U corrections. Notably, the optical properties assessment highlights the exceptional UV and high-energy absorption capabilities of A 2 N a T a I 6 , making it a promising candidate for scintillation applications in particle detection. This research sheds light on the unique and versatile properties of these materials, with implications for various technological and scientific applications. [ABSTRACT FROM AUTHOR]

The pursuit of new materials with tailored properties is essential for advancing technology. This research focuses on GaXF3 (X = Se, Si) fluoroperovskites, utilizing the density functional theory approach. The study begins by assessing structural properties, revealing stable configurations for both compounds. The results from phonon calculations confirm the thermodynamic stability of the compounds. The relationship between elastic constants, confirms their mechanical stability. Elasticity analysis using the IRelast package indicates their resilience, anisotropic characteristics, and mechanical stability. Electronic properties, including band structure, density of states, and electronic band gaps, show that both materials have a metallic nature. Additionally, optical properties, such as dielectric constants, absorption coefficients, and refractive indices, are explored, providing insights into their interactions with light for optoelectronic applications. Optical property calculations for both GaSeF3 and GaSiF3, indicate their potential suitability for use in optoelectronic devices, particularly LEDs, due to their absorption within the UV–Vis range. These results encompass properties such as reflectivity, refractive index, and absorption coefficients, indicating their relevance to potential applications in optoelectronic devices. These findings enhance our understanding of these materials and lay the groundwork for future advancements in advanced materials science. [ABSTRACT FROM AUTHOR]

In this research, the structural properties, phonons, mechanical stability, and optoelectronic properties of silicon-based Ca2TiSiO6 ordered double perovskites oxides are computed employing the DFT approach within the WIEN2K quantum mechanical code. The LDA, PBE-GGA, and TB-mBJ potentials are used, and it is found that the TB-mBJ potential gives more accurate results for optoelectronic properties. Our computed results for structural properties are entirely consistent with the experimental results. The calculations of phonons and the criterion of Born-Huang's mechanical stability confirm the dynamical, structural, and mechanical stability of quaternary Si-based Ca2TiSiO6 material. The elastic constants Cij, Pugh ratio B/G, and Poisson's ratio ʋ verify that the interested material is stiff, malleable, and resistant to shear strain. The computed spectral curves for various optical parameters reveal the robust responsiveness of the Ca2TiSiO6 material to UV wavelengths. This suggests promising applications in ultraviolet detectors, photo-catalysis, photo-detectors, solar cells, and other optoelectronic devices where efficient light absorption is essential for optimal functionality. Our research on silicon-based Ca2TiSiO6 double perovskite oxide will provide a base framework for experimental materials scientists. [ABSTRACT FROM AUTHOR]

To explore a good candidate for solar cell applications as an alternative to lead-independent materials, we calculated the structural and mechanical stability of the Rb2TlSbX6 (X = Cl, Br, I) compounds with PBEsol potential. The optoelectronic and thermoelectric behaviors of these compounds are computed with TB-mBJ potential. Our results indicate that these materials possessed excellent structural, mechanical, and thermal stability on the basic values of their Goldsmith’s, elastic parameters and negative formation energies. The dynamic stability is observed through phonon dispersion curve and found that all materials are dynamically stable. The computed values of Poisson and Pugh ratios and a positive value of Cauchy’s pressure indicate the ductile nature of these materials. We observed the low direct bandgaps for Rb2TlSbCl6, (1.486 eV), Rb2TlSbBr6 (2.07 eV), and Rb2TlSbI6 (1.04 eV) unlike the majority of halide double perovskite family have large bandgap values in literature. In addition, the computed optical and thermoelectric characteristics of the Rb2TlSbX6 (X = Cl, Br, I) materials show large values of absorption and optical conductivity with low reflectivity and energy loss at small energy ranges. According to these findings, all these halogen-based double perovskite materials have the potential to be employed as photovoltaic absorb materials in solar cell applications. Furthermore, the large values of the Seebeck coefficient, high-power factor and figure of merit (ZT) at room temperature also ensured their significance for thermoelectric generators.

Double perovskites have garnered significant attention for use in renewable energy applications, particularly solar cells. The development of organic-inorganic hybrid halide perovskite solar cells has advanced rapidly over the last ten years. In this article, fundamental aspects of transport properties of Cs2AgGaCl6 have been illustrated using DFT-based simulation. Constantly is covered that the calculated lattice constant agreed with the available experimental data. With an indirect band gap, the electronic profile demonstrates a semiconducting nature. Reporting bandgap of 1.20 eV for Cs2AgGaCl6. This bandgap remains suitable for solar cell semiconductors. The computed values of effective masses reveal that effective masses of holes are greater than those of electrons. Further various optical parameters have also been examined. The absorption of light in the visible and ultraviolet spectrums is guaranteed by the absorption bands 2.7–4.2 eV and 3.5–4.5 eV. We believe that such insights offer a new starting point and a framework for future research. So, knowledge and drive gained from these studies will stimulate more theoretical investigation into novel perovskite-based materials with novel applications.