Computational Condensed Matter最新文献

{"title":"Investigating a novel antiperovskite K3HTe via first principles study supported by machine learning","authors":"M. Swetha,&nbsp;R.J. Gadha,&nbsp;R.D. Eithiraj","doi":"10.1016/j.cocom.2025.e01191","DOIUrl":"10.1016/j.cocom.2025.e01191","url":null,"abstract":"<div><div>An extensive first-principles investigation of the structural, electronic, optical, thermal, and transport properties of the cubic anti-perovskite compound K₃HTe has been carried out, a potential solid-state electrolyte for next-generation batteries. The DFT calculations using the WIEN2k package within the PBE-GGA and hybrid YS-PBE0 frameworks reveal that, it is a direct bandgap, consistent with semiconducting behavior with band characteristics comparable to its Li and Na based analogues. DOS analysis highlighted the dominant role of K and Te orbitals, affirming its positive-type semiconducting nature. Optical studies demonstrated strong absorption in the visible–UV range, low reflectivity, and high refractive index, suggesting applicability in light-assisted electrochemical devices. Thermoelectric analysis using BoltzTraP revealed a peak Seebeck coefficient of 253 μV K⁻¹ at 150 K, increasing electrical conductivity with temperature, and a power factor saturating at 6.42 × 10¹¹ W m⁻¹ K⁻² s⁻¹ at 800 K. The computed ZT reached 0.79 at room temperature, indicating appreciable thermoelectric performance. Effective mass analysis further confirmed reduced carrier mobility and enhanced ionic transport, desirable traits for solid electrolytes. The heavier carrier effective masses suppress electronic conductivity while enabling ion-dominated conduction pathways, supporting the material's suitability for stable solid-state electrolyte applications. The structured machine learning methodology is adopted to predict the temperature-dependent ZT for K₃HTe. Random Forest, K-Neighbors and Adaboost regressor were utilized to model both general trends and specific variations.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01191"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of alloying at different lattice sites on the electronic structure regulation of BaTiO3 and evaluation of its alloying feasibility","authors":"Zhihao Zhuo ,&nbsp;Dan Huang ,&nbsp;Xingpeng Liu ,&nbsp;Chunsheng Jiang ,&nbsp;Haiou Li","doi":"10.1016/j.cocom.2026.e01247","DOIUrl":"10.1016/j.cocom.2026.e01247","url":null,"abstract":"<div><div>Perovskite-structured oxides show substantial application potential in optoelectronic, ferroelectric devices and catalysis, benefiting from their excellent chemical stability, unique electronic structure and optical properties. As a representative perovskite oxide, BaTiO₃ serves as a core functional material in the electronics industry due to its superior dielectric, ferroelectric and optoelectronic performances. However, the variation rules of its electronic structure induced by element alloying at different lattice sites (Ba, Ti, O) and the feasibility of such alloying remain insufficiently understood. Herein, first-principles calculations were employed to systematically investigate the electronic structure variations and alloying difficulty of BaTiO₃ with Sr (Ba-site), Zr (Ti-site) and S (O-site) doping at different concentrations. Results indicate that Sr and Zr alloying cause a gradual band gap widening with increasing doping concentration, whereas S alloying leads to band gap narrowing. Mixing enthalpy calculations reveal that Sr alloying is more feasible than Zr and S alloying, which is further clarified from the electronic structure perspective. This work provides a crucial theoretical basis for BaTiO₃ alloying research.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01247"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The electronic and magnetic properties of alloyed Ti1-xYxSe2 (Y=V, Cr, Mn; x= 0.11, 0.44, 0.89, 1.00) systems: Ab-initio calculations","authors":"M.T. Badmus ,&nbsp;E.S. Andharia ,&nbsp;D.A. Diya ,&nbsp;B. Hamad","doi":"10.1016/j.cocom.2026.e01209","DOIUrl":"10.1016/j.cocom.2026.e01209","url":null,"abstract":"<div><div>Calculations using density functional theory (DFT) were performed to study the electronic and magnetic properties of alloyed Ti_1-<em>x</em>Y_<em>x</em>Se₂ (Y=V, Cr, Mn; <em>x</em> = 0.11, 0.44, 0.89, 1.00) monolayer (ML) systems. The exchange correlation functional was treated using the generalized gradient approximation (GGA) and GGA + <em>U</em> for the strongly correlated <em>d</em> electrons of the transition metals, using the Hubbard-like correction, <em>U</em>. Titanium diselenide (TiSe₂) ML was found to exhibit a nonmagnetic metallic nature in its pristine form. However, the alloyed Ti_1-<em>x</em>Y_<em>x</em>Se₂ systems were found to exhibit metallic ferromagnetic ground-state structures. The total magnetic moment per formula unit (f.u.) of all alloyed Ti_1-<em>x</em>Y_<em>x</em>Se₂ systems increased as a function of <em>x</em>. The Ti_1-<em>x</em>V_<em>x</em>Se₂ systems exhibited 0.14, 0.50, 0.71, and 0.73 μ_B/f.u., whereas, Ti_1-<em>x</em>Cr_<em>x</em>Se₂ (Ti_1-<em>x</em>Mn_<em>x</em>Se₂) systems yielded higher values of 0.27 (0.30), 1.07 (1.17), 1.99 (2.39), and 2.19 (2.17) μ_B/f.u. for <em>x</em> = 0.11, 0.44, 0.89, and 1.00, respectively. These values were found to increase using GGA + <em>U</em> with the same ferromagnetic behavior. The alloyed transition-metal atoms (V, Cr, and Mn) provided the major contribution to the magnetization of alloyed Ti_1-<em>x</em>Y_<em>x</em>Se₂ MLs, which is promising for applications in ultra-thin magnetic recordings and spintronics.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01209"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of lead-free halide perovskites RbBCl3 (B = Fe, Co) for magneto-optoelectronic and thermoelectric devices","authors":"K. Elasri ,&nbsp;A. Boufoud ,&nbsp;E. Darkaoui ,&nbsp;S. El asri ,&nbsp;F. Agoujil ,&nbsp;A. Abbassi ,&nbsp;S. Mouslih ,&nbsp;S. Taj ,&nbsp;A. Fahmi ,&nbsp;B. Manaut","doi":"10.1016/j.cocom.2026.e01218","DOIUrl":"10.1016/j.cocom.2026.e01218","url":null,"abstract":"<div><div>In this study, a comprehensive density functional theory (DFT) investigation was carried out to examine the structural, electronic, magnetic, optical, and thermoelectric properties of the lead-free halide perovskites RbBCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (B= Fe, Co). The calculations were performed using the GGA+U and TB-mBJ+U approaches within the full-potential linearized augmented plane-wave (FP-LAPW) framework. The optimized structures confirm a stable cubic perovskite phase with space group Pm-3 m, supported by favorable tolerance factors and negative formation energies. The mechanical stability was verified through the Born–Huang criteria, indicating ductile behavior for RbFeCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and higher rigidity for RbCoCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. The spin-polarized electronic structures reveal half-metallic magnetic behavior, with complete spin polarization at the Fermi level. One spin channel exhibits metallic character, while the other shows a wide indirect band gap of 3.11–3.23 eV as obtained from the GGA+U approximation. The total magnetic moments of 4 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> (Fe) and 3 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> (Co) correspond to high-spin configurations stabilized by B–Cl–B superexchange interactions and p–d hybridization between metal and halogen orbitals. The optical spectra show strong spin-dependent anisotropy and high ultraviolet absorption, confirming their potential for spintronic and optoelectronic applications. Thermoelectric transport analysis based on the semiclassical Boltzmann theory indicates p-type conduction with positive Seebeck coefficients and <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> values approaching unity, suggesting promising energy-conversion efficiency. Overall, the combination of half-metallicity, magnetic spin-polarized stability, optical anisotropy, and efficient thermoelectric response positions RbFeCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and RbCoCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> as multifunctional materials for next-generation spintronic, optoelectronic, and thermoelectric devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01218"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of surface functionalization in double-transition-metal ScYX (X = C, N) MXenes","authors":"Atul Pandey,&nbsp;Neha Sardana","doi":"10.1016/j.cocom.2025.e01198","DOIUrl":"10.1016/j.cocom.2025.e01198","url":null,"abstract":"<div><div>The exfoliation of certain MAX phase solids into two-dimensional layered materials known as MXenes. This article investigates the geometrical properties, dynamical stability, mechanical properties, electronic properties with both GGA and HSE06, work function, and optical characteristics of the single-layer pristine 1T-ScYX (X = C/N) MXenes, as well as functionalized 1T-ScYXZ₂ MXenes with surface termination group OH, S, Se, F, Cl, Br, and I (iodine) via VASP. The results of this study illustrate that surface functionalization strongly alter the vibrational, mechanical, electronic, and optical properties of pristine ScYX MXenes. In addition, functionalization enhances its mechanical characteristics. Moreover, functionalization alters the metallic properties of ScYC MXenes, while ScYN MXenes maintain their metallic characteristics after functionalization. ScYCO₂ demonstrated the largest band gap of 1.83 eV (GGA) and 2.98 eV (HSE06). ScYC and ScYN signify the negative values of real part of dielectric function in the near-infrared spectrum, highlighting their appropriateness for plasmonic applications owing to their minimal imaginary component. The peak energy loss function value for ScYXZ₂ MXenes was observed between 7 and 20 eV, whereas for pristine MXenes ScYC and ScYN, it was noted within the 15 eV range. ScYCZ₂ semiconductor MXenes, possessing a higher Poisson ratio, could be employed in flexible electronic and optical materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01198"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790446","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ab initio and mean-field study of the magnetic, optical, electronic, dynamic properties and magnetocaloric effect of Gd2CrFeO6 double perovskite","authors":"M. Imami,&nbsp;R. Masrour","doi":"10.1016/j.cocom.2026.e01229","DOIUrl":"10.1016/j.cocom.2026.e01229","url":null,"abstract":"<div><div>In this <em>Ab-initio</em> calculations, combined with the mean-field approximation (MFA), we investigate the optical, magnetic, electronic, thermoelectric, magnetoelectric, and dynamic properties of the double perovskite compound Gd₂CrFeO₆, which crystallizes in a monoclinic structure (space group P2₁/n). Density Functional Theory (DFT) calculations reveal that the material exhibits a small electronic band gap, suggesting an intermediate behavior between that of a metal and a semiconductor. Optical analysis based on the complex dielectric function highlights electronic transitions mainly arising from carrier states near the Fermi level. From a magnetic perspective, the results indicate antiferromagnetic coupling between Cr and Fe ions, confirming the ferrimagnetic nature of the system. To further analyze its magnetic behavior, we apply the mean-field approximation to the Ising model under an external magnetic field. This theoretical framework enables us to describe the temperature dependence of magnetization within the Gd, Cr, and Fe magnetic sublattices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01229"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188143","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of the electronic, magnetic, optical, UV optoelectronic, and thermoelectric properties of the fluoroperovskite NiAgF3","authors":"G. Kadim,&nbsp;R. Masrour","doi":"10.1016/j.cocom.2026.e01243","DOIUrl":"10.1016/j.cocom.2026.e01243","url":null,"abstract":"<div><div>In this work, first-principles density functional theory (DFT) calculations combined with Monte Carlo simulations were employed to explore the structural, electronic, magnetic, optical, UV optoelectronic, and thermoelectric properties of the fluoroperovskite NiAgF₃. Total energy analysis indicates that the antiferromagnetic (AFM) configuration is energetically more stable than the ferromagnetic (FM) one, confirming an AFM ground state with a predicted Néel temperature of about 54 K. The electronic structure, computed using the TB-mBJ potential, exhibits a wide indirect band gap of 4.73 eV, suggesting excellent optical transparency and strong potential for ultraviolet (UV) optoelectronic and solar-energy-related applications. Optical properties reveal pronounced absorption in the UV region and moderate activity in the visible range, making NiAgF₃ a suitable candidate for UV photodetectors and transparent optoelectronic devices. Thermoelectric analysis based on Boltzmann transport theory within the GGA framework yields a figure of merit (ZT) of 0.78 at 800 K, emphasizing the material's capability for high-temperature thermoelectric energy conversion. These results highlight NiAgF₃ as a multifunctional fluoroperovskite with promising potential for integration in next-generation UV optoelectronic, spintronic, and thermoelectric devices aimed at sustainable energy technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01243"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of multifunctional properties of Ba2YbRuO6 double perovskite for optoelectronic and photovoltaic applications","authors":"Neha Sharma ,&nbsp;Payal Sharma ,&nbsp;Neha Kapila Sharma ,&nbsp;Hitesh Sharma ,&nbsp;Isha Mudahar","doi":"10.1016/j.cocom.2026.e01210","DOIUrl":"10.1016/j.cocom.2026.e01210","url":null,"abstract":"<div><div>This work employed spin-polarized density functional theory (DFT) calculations using the generalized gradient approximation (GGA), and the Hubbard corrected GGA+<span><math><mi>U</mi></math></span> method, which accounts for strong on-site Coulomb interactions, to investigate the structural, mechanical, thermodynamic, electronic, and optical properties of Ba<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>YbRuO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> double perovskite oxide. Structural, thermodynamical, and dynamical stability is confirmed via tolerance factor analysis, formation-energy calculations, and phonon-dispersion curves, respectively. The elastic constants satisfy the Born-Huang criteria, further demonstrating its mechanical stability. All thermodynamic parameters vary smoothly with temperature up to 600 K, suggesting that Ba<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>YbRuO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> remains phase stable and suitable for high temperature device applications. The spin-polarized electronic properties with GGA+<span><math><mi>U</mi></math></span> opens the band gaps to 3.06 eV (spin-up) and 1.40 eV (spin-down), indicating the magnetic semiconducting nature of Ba<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>YbRuO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>. The compound also shows high absorption in both visible and UV ranges, accompanied by low reflectance and an elevated extinction coefficient, underscoring its viability for optoelectronic and light-harvesting applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01210"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles insights into the multifunctional properties of the nitridogermanate Sr4GeN4","authors":"Imane Latreche ,&nbsp;Khelifa Haddadi ,&nbsp;Melia Hamici ,&nbsp;Sarra Bouriachi","doi":"10.1016/j.cocom.2025.e01190","DOIUrl":"10.1016/j.cocom.2025.e01190","url":null,"abstract":"<div><div>We present a detailed investigation of the ternary nitride Sr₄GeN₄, combining first-principles calculations with thermodynamic analysis using the quasi-harmonic Debye (QHD) model. Thermodynamic, dynamic, and mechanical stability are demonstrated by the large negative formation and cohesive energies, the absence of imaginary phonon modes, and elastic constants satisfying the Born criteria. The compound shows pronounced elastic anisotropy, moderate compressibility (B ≈ 71 GPa), and ductile behavior (B/G ≈ 2.02). QHD calculations at 300 K and 0 GPa yield a Debye temperature of 318 K, near-saturation heat capacities (C_V = 212.36, C_P = 225.23 J mol⁻¹ K⁻¹), and modest anharmonicity, with phase stability retained up to 800 K. Electronic structure results identify Sr₄GeN₄ as an indirect band-gap semiconductor (E_g = 1.89 eV) exhibiting highly anisotropic charge transport, with very light electrons (0.030–0.037 m₀) and heavier holes (0.222–0.38 m₀), favoring n-type conductivity. The bonding has mixed ionic–covalent character, and the optical response displays strong anisotropy with pronounced UV absorption and a deep-UV plasmon. Band-edge alignment shows a conduction band minimum at −0.886 V and a valence band maximum at +1.00 V vs. Normal Hydrogen Electrode, yielding a 0.226 V shortfall for overall water splitting and indicating the need for band engineering or heterojunction design. These results establish Sr₄GeN₄ as a thermally robust, anisotropic semiconductor with strong prospects for n-type optoelectronics and ultraviolet photonics.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01190"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145685173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Magnetic, electronic, optical, and photocatalytic properties of the sillenite Bi12FeO20 compound","authors":"F.J.A. Santos,&nbsp;A.F. Lima,&nbsp;M.V. Lalic","doi":"10.1016/j.cocom.2025.e01203","DOIUrl":"10.1016/j.cocom.2025.e01203","url":null,"abstract":"<div><div>We report a comprehensive first-principles study of the magnetic, electronic, optical, and photocatalytic properties of the sillenite Bi₁₂FeO₂₀ compound. Density functional theory (DFT) calculations were performed for both the experimentally determined (ambient temperature) and computationally optimized (low-temperature) crystal structures, including spin–orbit coupling (SOC) effects. At ambient temperature, Bi₁₂FeO₂₀ is non-magnetic, with Fe ions in the 4+ valence state and an optical band gap of 2.23 eV, in good agreement with experiment. In contrast, the low-temperature phase exhibits ferromagnetism, with Fe ions in the 3+ valence state and a magnetic moment of 3.18 μB, and a reduced band gap of 0.34 eV that opens only with SOC. Optical absorption at ambient temperature is dominated by transitions within FeO₄ tetrahedra, while BiO₈ polyhedra contribute at higher energies. At low temperatures, only transitions within FeO₄ tetrahedra generate optical absorption. Band-edge alignment analysis shows that Bi₁₂FeO₂₀ has a direct band gap suitable for visible-light-driven water splitting, with conduction-band positions favorable for H⁺/H₂ reduction. The presence of Fe 3d states at the conduction-band minimum may further enhance photocatalytic performance by affecting charge-carrier dynamics. These findings provide insights into the temperature-dependent properties of Bi₁₂FeO₂₀ and its potential as a visible-light-responsive photocatalyst for energy and environmental applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01203"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}