In this work, the full-potential linearized augmented plane wave (FP-LAPW) scheme based on density functional theory (DFT) was applied within the WIEN2k package to examine the structural, elastic, magnetic, electronic, and thermoelectric features of the Ba2PmMoO6 double perovskite. Calculations were performed using the GGA, GGA + U, and GGA + U + SOC approaches. The absence of imaginary phonon modes confirms its dynamic stability, and the computed elastic constants satisfy the Born-Huang criteria, indicating mechanical stability. Pugh's and Poisson's ratios classify the material as ductile. Crucially, the electronic structure reveals a ferromagnetic half-metallic character, exhibiting a conductive channel for one spin orientation and a semiconductor gap for the other. This results in a 100 % spin polarization at the Fermi level. The calculated integer total magnetic moment of 5.0 mu B per formula unit further. Thermoelectric performance, assessed through the temperature-dependent Seebeck coefficient, electrical conductivity, and figure of merit (ZT), demonstrates a high Seebeck coefficient and a moderately low electronic thermal conductivity. The combination of these properties specifically, the high spin polarization for spintronics and the favorable power factor (PF) with low lattice thermal conductivity inferred from its complex structure for thermoelectrics establishes Ba2PmMoO6 as a promising candidate for future spintronic and thermoelectric applications.

This study employs first-principles calculations to systematically investigate the structural, elastic, electronic, magnetic, optical, and thermodynamic properties of EuxLa1−xAlO3 perovskites (x = 0–1) for advanced spintronic and optoelectronic applications. Using density functional theory (DFT) within the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) framework, we incorporate the around-mean-field (AMF) correction scheme method to address strong electron correlations in Eu f states and the modified Becke–Johnson (mBJ) potential to refine electronic and magnetic predictions. Structural analysis reveals a symmetry transition from cubic (Pm3m) in LaAlO3 and EuAlO3 to tetragonal (P43m) at intermediate compositions, with a peak bulk modulus (516.4 GPa) at x = 0.5, indicating enhanced mechanical strength. Magnetic moments scale linearly with Eu content, reaching 48 μB per 40-atom supercell in EuAlO3, driven by localized Eu 4f electrons. Electronic structure calculations show a transition from a wide-band-gap insulator (4.34 eV in LaAlO3) to half-metallic behavior at x ≥ 0.25, with full spin polarization at the Fermi level. Optical properties exhibit a redshift in absorption edges and increased anisotropy with Eu doping, while the static refractive index rises from 1.7 (x = 0) to 7.0 (x = 1). Thermodynamic stability is confirmed by negative formation energies, with EuAlO3 being the most stable. These findings highlight the tunability of EuxLa1−xAlO3 perovskites, making them promising candidates for applications in spintronics, optoelectronics, and thermomechanics. Future work should focus on experimental validation and device integration.

We report a first-principles investigation of the structural, mechanical, electronic, and optical properties of the double perovskite hydrides Cs2RbAlH6 and Rb2CaNiH6. Density functional theory calculations were performed within the GGA-PBE framework, with an on-site Hubbard correction applied to Ni-3d states, using the FP-LAPW method as implemented in the Wien2k code and plane-wave calculations in CASTEP. Both compounds are found to crystallize in the cubic Fm-3m (No. 225) structure and satisfy the mechanical stability criteria, exhibiting brittle behavior according to Pugh's and Poisson's ratios. The calculated hydrogen storage capacities amount to 1.55 and 2.14 wt.% for Cs2RbAlH6 and Rb2CaNiH6, respectively, with corresponding volumetric densities of 56.16 and 73.36 g H2/L, comparable to those reported for related hydride perovskites. Electronic structure calculations indicate that Cs2RbAlH6 is an indirect-gap semiconductor with a bandgap of 2.35 eV, while Rb2CaNiH6 exhibits an indirect bandgap of 1.10 eV after inclusion of the Hubbard U. The optical response is characterized by pronounced absorption in the ultraviolet region, finite optical conductivity, and distinct plasmonic features. These results establish Cs2RbAlH6 and Rb2CaNiH6 as representative model systems for exploring structure-property relationships in double perovskite hydrides relevant to hydrogen-based energy applications.

This work presents a comprehensive first-principles density functional theory investigation of the double perovskite Ba2PmSbO6 using the WIEN2k code. The ferromagnetic configuration is identified as the most energetically stable compared to ferrimagnetic and nonmagnetic states. Thermodynamically and mechanical stability of Ba2PmSbO6 is confirmed through formation energy and elastic constants, respectively. Electronic band structure and density of states analyses reveal half-metallic behaviour, characterized by indirect band gaps of 2.109 eV (GGA) and 2.495 eV (GGA + U) in the spin-down channel, while the spin-up channel exhibits metallic character. The compound exhibits a total magnetic moment of 4.0 μB, primarily originating from the Pm cation, confirming its strong ferromagnetism. Thermodynamic properties are evaluated via the quasi-harmonic Debye model. Additionally, the Ba2PmSbO6 exhibits relatively low thermal conductivity and a high Seebeck coefficient, demonstrating its potential for applications in spintronic devices and high-performance thermoelectric systems.

The structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of Pb2FeSbO6 double perovskite are investigated using full-potential linear augmented plane-wave (FP-LAPW) method incorporating the generalized gradient approximation (GGA) and GGA plus onsite Coulomb parameter (GGA + U). Pb(2)FeSbO(6)6 crystallizes in a ferromagnetic (FM) cubic structure (space group Fm-3m) with lattice constants of 8.072 & Aring;, in good agreement with experimental data. The compound exhibits ductile behavior, as assessed by Poisson and Pugh's ratios. It shows an integer magnetic moment of 5.00 mu B per formula unit and demonstrates semiconductor behavior with bandgaps as follows: under GGA, the band-gap is 2.347eV (Gamma-X) in spin-up and is 1.208eV (X-Gamma) in spin-down; under GGA + U, the band-gap is 2.923eV (X-Gamma) in spin-up and is 1.665eV (X-X) in spin-down. Optical properties reveal strong absorption in the ultraviolet range, and thermoelectric evaluation suggests a promising figure of merit (ZTmax approximate to 1.0 at 300 K). These findings underscore the potential of Pb2FeSbO6 for thermoelectric and optoelectronic applications.

The present study reports the structural, electronic, magnetic, and optical properties of vanadium-doped Li2Te using the ab-initio simulations within the framework of density functional theory. To account for exchange-correlation effects, the PBE-GGA, PBE-GGA-mBJ, and PBE-GGA+U approximations were employed. Our findings reveal that the ground state of vanadium-doped Li2Te is ferromagnetic, with the ferromagnetic behavior predominantly arising from strong spin-splitting effects on the d orbitals of vanadium atoms. The formation energy ( E_F ​) was calculated to confirm the thermodynamic stability and alloying feasibility of the compound at zero temperature. The negative value of E_F ​ indicates favorable alloying stability. Electronic structure analysis demonstrates that the material exhibits half-metallic ferromagnetic behavior, characterized by 100 N_0α and N_0β ) were computed, revealing significant exchange splitting effects in both conduction and valence bands. These findings provide comprehensive insights into the multifunctional properties of vanadium-doped Li2Te, offering valuable references for its potential applications in next-generation spintronic devices.

This study employs first‐principles calculations to investigate the effects of varying Cr concentrations on the structural stability and electronic, magnetic, and optical properties of ternary Ga 1− x Cr x As alloys. The pseudopotential‐plane‐wave density functional theory calculations confirm the energetic stability of both pure GaAs and Ga 1− x Cr x As alloys, with stability decreasing as the Cr concentration increases. The alloy with 3.12% Cr exhibits the highest stability. Spin‐polarized band structures and density of states analyses reveal half‐metallic behavior at Cr concentrations of 3.12, 6.25, and 12.5%, transitioning to metallic behavior at 25%. The spin‐down bandgap decreases due to contributions from the Cr‐3 d state, accompanied by a noticeable bowing effect. The total magnetic moment remains constant at 3.00 μ B across all concentrations. Optically, the half‐metallic alloys exhibit the lowest static refractive index n (0), while the metallic Ga 0.75 Cr 0.25 As alloy shows the highest. Absorption and reflectivity analyses indicate that alloys with 3.12 and 6.25% Cr exhibit high absorption and moderate reflectivity in the visible and UV regions, outperforming pure GaAs. These findings underscore the potential of low‐Cr‐concentration Ga 1− x Cr x As alloys for applications in solar cells and optoelectronic devices.

This study comprehensively evaluates the physical properties of Rb2XYH6 (XY = AlTl, NaGa, NaTl) double perovskite hydrides for hydrogen storage applications using first-principles calculations. All compounds show both dynamical and mechanical stability. Electronic structure calculations using the Tran-Blaha modified Becke-Johnson method reveal semiconducting behavior with indirect band gaps of 2.42, 3.47, and 1.68 eV for Rb2AlTlH6, Rb2NaGaH6, and Rb2NaTlH6, respectively. Mechanical analysis shows that all compounds exhibit brittle behaviour, as indicated by their Poisson's ratios and B/G ratios. Optical analysis shows strong ultraviolet absorption for all compounds. Thermoelectric results demonstrate high Seebeck coefficients, favourable electrical conductivity, and low thermal conductivity. Thermal expansion analysis reveals Rb2AlTlH6 as the most flexible lattice. Hydrogen storage capacities of 1.48 wt%, 2.24 wt%, and 1.50 wt% are obtained for Rb2AlTlH6, Rb2NaGaH6, and Rb2NaTlH6, respectively. These results indicate the potential of Rb2XYH6 (XY = AlTl, NaGa, NaTl) compounds for use in hydrogen storage and energy harvesting technologies.

In this contribution, we present an ab initio investigation of the electronic and magnetic properties of some RhCo-based quaternary Heusler alloys (QH). QH compounds can be generated from doping the X2YZ full Heusler alloys; in this case, we start our study by tracking the electronic and magnetic properties variation of cobalt-doped Rh2MnSn. Our results reveal that Co-substitution at Rh sites of Rh2−xCoxMnSn (x = 0 to 2) transforms it into half-metallic material when x ≥ 1. The calculated magnetic moment is 4.68µB for Rh2MnSn (x = 0), this value will increase with Co doping to be an integer 5 µB when x ≥ 1 obeys the Slater Pauling behavior. The spin polarization at the Fermi level varied from 20.76 to 100

Ab-initio simulations based on density functional theory (DFT) were employed to investigate the structural, electronic, magnetic, mechanical, optical, and thermoelectric properties of the 5d-based double Perovskite oxides Ba2AlTMO6 (TM = W, Re, and Os). The results reveal that all three compounds exhibit a stable ferromagnetic (FM) ground state within the cubic Fm-3m symmetry. Structural and thermodynamic stabilities were confirmed through comprehensive assessments using the Goldschmidt tolerance factor (tG), octahedral factor (μ), modified tolerance factor (τ), and formation energies (ΔEf). The absence of imaginary frequencies in phonon spectra and compliance with elastic constant criteria further substantiate the stability of these materials. Mechanical property evaluations suggest ductility and pronounced anisotropy in all three compounds. Band structure analyses, performed using the Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, confirm their half-metallic ferromagnetic (HMF) nature. Optical investigations reveal significant absorption, refractive index, extinction coefficient, and reflectivity features in the energy range of 0–13 eV, indicating strong interactions in the UV region. Thermoelectric properties, assessed using the BoltzTraP code, indicate low thermal conductivities and figure-of-merit (ZT) values close to 1 at room temperature, demonstrating excellent thermoelectric performance. The unique combination of half-metallic ferromagnetism, strong UV absorption, and superior thermoelectric quality makes Ba2AlTMO6 (TM = W, Re, Os) highly promising for spintronic, optoelectronic, and thermoelectric applications.

MAX-phase ceramics uniquely combine ceramic and metallic properties, making them ideal for high-temperature and structural applications. In this study, first-principle calculations were employed to investigate the stability, properties, and applications of ternary layered ceramic M4GaC3 (M = Ti, Zr, and Hf) within the MAX-phase family. Structural analysis confirmed the stability of the alpha-polymorph, while phonon dispersion and elastic constant analyses revealed strong covalent bonding and mechanical strength, underscoring their suitability for high-stress environments. The materials exhibited pronounced anisotropic mechanical behaviour, particularly under high pressure, further highlighting their resilience in extreme conditions. Low thermal conductivity and elevated melting points suggested their potential as thermal barrier coatings. Electronic structure examination demonstrated metallic behaviour, characterized by strong hybridization between d-states of transition metals and p-states of Ga/C. Optical analyses indicated high reflectivity in the infrared and visible ranges, along with strong ultraviolet (UV) absorption, positioning these materials as promising candidates for optical coatings and UV photodetectors. Overall, alpha-M4GaC3 MAX-phases exhibited exceptional mechanical strength, thermal robustness, and unique electronic/optical properties, making them viable for aerospace, automotive, and energy applications in extreme environments.

Through a first-principles investigation, the new Sc2VIn full-Heusler alloy was studied for its structural, elastic, electronic, magnetic, and thermoelectric properties using the full-potential linearized augmented plane wave (FP-LAPW) approach, as implemented in the WIEN2k code. The exchange-correlation potential was treated using the generalized gradient approximation formulated by Perdew, Burke, and Ernzerhof (GGA-PBE), the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), and the TB-mBJ method incorporating the Hubbard U term. The present study reveals that Sc2VIn is stable in the XA (Hg2CuTi-type) structure. The calculated formation energies and elastic constants confirm its chemical and mechanical stability. The band structure and density of states for the XA ordering indicate a half-metallic ferrimagnetic nature, leading to 100

In this study, the structural, elastic, electronic, optical, and thermoelectric properties of Ba 2 Zn 5 X 6 (X = As, Sb) compounds within the orthorhombic space group Pmna (No. 53) are investigated using density functional theory (DFT). The analysis of phonon dispersion and elastic constants confirms that the compounds are both dynamically and mechanically stable. These results indicate that the Ba 2 Zn 5 X 6 (X = As, Sb) compounds have relatively low mechanical properties, indicating that they are likely to have low thermal conductivity. The vibrations of Ba atoms play an important role in the phonon thermal conductivity. In terms of electronic properties, the band structure analysis indicates that the compounds possess an indirect band gap (Γ‐Y). The calculation of optical properties in the energy range 0–12 eV reveals important information about dielectric functions, refractive index, reflection, optical conductivity, and absorption coefficient. These calculations have shown that the compounds exhibit good optical efficiency. Furthermore, a detailed investigation and discussion of their thermoelectric properties, such as Seebeck coefficient, electronic thermal conductivity, and power factor, indicate that these compounds can be candidates for thermoelectric devices. These calculations provide valuable insights into enhancing the thermoelectric performance of these compounds.

In this study, we employed density functional theory (DFT) calculations to investigate the structural, elastic, electronic, optical, and thermoelectric properties of Cs2ABI6 (AB: GeZn, SnBe) halide double perovskites (HDPs). We employed the full-potential linear augmented plane-wave (FP-LAPW) method, incorporating the generalized gradient approximation (GGA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) approach for the exchangecorrelation potential. We found that the HDPs are stable in a cubic structure (space group Fm-3m), as indicated by phase stability analysis, formation energies, tolerance factor, and elastic constants. The compounds exhibits ductile behavior, as assessed by Poisson's and Pugh's ratios. The electronic band structures of Cs2GeZnI6 and Cs2SnBeI6 exhibit indirect band gaps (X-L) of 1.124 eV and 1.551 eV, respectively, as calculated using the TBmBJ approximation. Optical spectra were evaluated over the 0-13 eV energy range, including the dielectric functions, extinction coefficient, electron energy loss, refractive index, optical conductivity, reflectivity, and absorption coefficient. Additionally, we calculated thermoelectric parameters across a range of chemical potentials and temperatures to assess their suitability for thermoelectric applications. Our results suggest that these compounds are highly promising candidates for both optoelectronic and thermoelectric devices.

In our study, we theoretically investigated the structural, elastic, electronic, and optical characteristics of halide double perovskites (DPs) Cs2B'B”Br6 (B'B”: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn). Structural stabilities were assessed based on the enthalpy of formation, tolerance factor, and elastic constants. Ductile and brittle behavior was examined using Poisson and Pugh's ratios. Based on electronic calculations, it has been concluded that Cs2B'B”Br6 double perovskites with B'B” as BeMg or CdBe exhibit direct bandgaps, whereas those with B'B” as CdGe, GeMg, GeZn, or MgZn display indirect bandgaps. Additionally, we thoroughly investigated the optical properties of double perovskites by analyzing all their parameters in the energy range spanning 0 to 13 eV. Primary absorption was noted in the ultraviolet (UV) region. In this work, all calculations were performed using the Wien2k package. The generalized gradient approximation (GGA) and the modified Becke-Johnson (mBJ) method were employed to describe the exchange–correlation interactions.

The present study investigates the structural, elastic, electronic, optical, and thermoelectric properties of the halide double perovskites Cs2SnGeF6 and Cs2PbGeF6. Density functional theory (DFT) calculations have been performed using the generalized gradient approximation (GGA), and spin-orbit coupling (SOC). The investigation reveals that both compounds exhibit mechanical stability. Notably, the studied compounds display weak elastic anisotropy. Electronic properties were further examined, including the electronic band structure and density of states. The compounds show a semiconductor nature with a direct bandgap (Gamma-Gamma). Additionally, a comprehensive analysis of optical properties was conducted, encompassing the complex dielectric constant, refractive index, reflectivity, extinction coefficient, electron energy loss, absorption coefficient, and optical conductivity function, spanning up to 13.0 eV. Furthermore, the research provides insights into the thermoelectric properties of these materials, revealing an increase in thermoelectric behavior with rising temperature. This underscores the semiconducting nature of the compounds, with electrons identified as the majority carriers.

A comprehensive investigation into the structural, elastic, optoelectronic, and thermoelectric properties of Cs2B′B″I6 halide double perovskites (DPs), where B′B″ represents various combinations, including BeCa, BeSr, GeCd, GeBe, and GeMg, is conducted. Using the full‐potential linearized augmented plane wave approach within the density functional theory framework, this analysis confirms the materials’ structural and dynamic stabilities through negative formation energies and adherence to elastic constant stability criteria. The generalized gradient approximation and the modified Becke–Johnson (mBJ) potential for electronic structure calculations are utilized. Notably, Cs2B′B″I6 DPs with B′B″ as BeCa or BeSr exhibit direct bandgaps (Γ–Γ), while those with B′B″ as GeCd, GeBe, or GeMg display indirect bandgaps (X–L). These findings offer valuable insights into the potential use of these materials in photovoltaic and optoelectronic devices. Furthermore, the exploration of thermoelectric properties, covering electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and figure of merit at temperatures of 300, 600, and 900 K, suggests that Cs2B′B″I6 DPs, regardless of the specific B′B″ composition (BeCa, BeSr, GeCd, GeBe, GeMg), holds promise for applications in thermoelectric devices.

This study is based on FP-LAPW method within the framework of density functional theory (DFT) to examine structural, optoelectronic, elastic and magnetic characteristics of GdAlO3 cubic perovskite. This research shows that GdAlO3 perovskite exhibits a G-type antiferromagnetic ordering. Furthermore, we carry out calculations of elastic stiffness constants Cij. As a result, GdAlO3 maintains its mechanical stability in its cubic perovskite structure and exhibits a brittle behavior. We have also computed the shear modulus and bulk modulus using Voigt, Reuss, and Hill approximations, which suggest that GdAlO3 exhibits a low elastic anisotropy. Focusing on GGA + U and mBJ methods and taking into account Hubbard's correction for Gd-4f localized electrons, we have examined the electronic characteristics of GdAlO3, which reveals a semiconductor behavior with a direct band gap of 4.6 eV. This introduced them as appropriate materials for use in many important areas of application. Especially, light-emitting diodes (LEDs), photodetectors, optoelectronic devices, and power semiconductors due to their specific properties and their ability to operate at high voltage and high temperature. Moreover, we have also explored optical characteristics of GdAlO3 perovskite that involves assessing the dielectric function and computing the absorption coefficient in relation to the incident photon energy.

This research delves into the magnetic, structural, electrical, thermodynamic, and optical characteristics of spinel compounds ASc2O4 (where A = Cd, Zn). By utilizing the power of density functional theory and the full potential linearized augmented plane wave (FP-LAPW) method, we conduct a comprehensive investigation of these materials. Our study reveals that all the compounds under examination exhibit nonmagnetic (NM) behavior. Analysis of the electronic structure indicates the emergence of semiconducting metallic properties in the CdSc2O4 and ZnSc2O4 compounds. Notably, these compounds possess direct band gaps with energies of 2.94 eV and 4.64 eV for CdSc2O4, and 2.98 eV and 4.94 eV for ZnSc2O4, using the GGA and the TB- mBJ methods, respectively. By employing the Debye quasi-harmonic model, we investigate the thermodynamic parameters; including volume, heat capacity, thermal expansion coefficient, and Debye temperature. The thermodynamic results confirm the stability of ASc2O4 even under extremely high pressures and temperatures. Interestingly, our exploration of the optical properties reveals the potential of these compounds as candidates for optoelectronic devices, particularly within the visible to ultraviolet range. These findings present exciting possibilities for their practical applications in this spectral domain.

The structural, electronic, magnetic, optical, and thermoelectric properties of diluted magnetic semiconductors (DMS) based on the chalcogenide compounds Au3CoS2, Au2Co2S2, and AuCo3S2 have been investigated using all-electron first-principles calculations. We have used the GGA-PBEsol and the around mean-field (AMF) correction scheme (GGA-PBEsol+U) for the exchange-correlation energies. Firstly, we calculated the equilibrium ground state of properties. Afterward, we evaluated the magneto-electronic properties using the GGA-PBEsol and GGA-PBEsol+U approaches. The computed spin-polarized band structures and density of states revealed the half-metallic ferromagnetic behavior for the studied compounds from both approaches. The half-metallicity is mainly due to the p-d hybridization of S and Co atoms. We also estimated the Curie temperatures using the mean-field approximation, and the results exceeded the ambient temperature. The real and imaginary components of the dielectric function, as well as the refractive index and reflectivity, were calculated up to 13.0 eV for both spin directions to explore the optical responses of AuCo3S2, Au2Co2S2, and Au3CoS2 compounds. The thermoelectric responses have also been reported for the spin-up orientation using the semi-classical Boltzmann transport theory and indicate that the half-metallic behavior is maintained at high temperatures. Finally, both the importance and potential applications of the studied compounds are discussed in this study.