Journal of Physics and Chemistry of Solids最新文献

{"title":"Tailoring spin-polarized properties of HfFeX (X = Sn, Ge) half-Heusler alloys for spintronic and optoelectronic applications via DFT","authors":"Pratiksha Meena ,&nbsp;J B Sudharsan ,&nbsp;Nithyanandan Kanagaraj","doi":"10.1016/j.jpcs.2026.113574","DOIUrl":"10.1016/j.jpcs.2026.113574","url":null,"abstract":"<div><div>In this study, we use first-principles simulations to investigate the electrical, magnetic, mechanical, and thermoelectric properties of the half-Heusler alloys HfFeSn and HfFeGe. The equilibrium lattice constants for HfFeX (X = Sn, Ge) were found to be 6.2148 and 5.9505 Å, respectively, after structural optimization of these compounds. Both materials’ dynamical stability is confirmed by phonon dispersion analysis, and their mechanical stability is indicated by the obtained elastic constants. We used both the GGA and TB-mBJ exchange–correlation functionals to study the electronic structure. At the Fermi level, the density of states exhibits full spin polarization. Additionally, the presence of a finite band gap in the spin-down channel, which indicates semiconducting nature, and metallic behavior in the spin-up channel, confirms the half-metallic behavior. In their most stable configuration, the half-Heusler compounds display ferromagnetic ordering, with the vanadium atoms primarily responsible for this magnetism. Furthermore, an evaluation of the thermoelectric performance produced remarkable figure of merit values of 0.45 for HfFeSn and 0.50 for HfFeGe at 1000 K. These findings imply that the materials under investigation have a great deal of promise for use in spintronic and thermoelectric technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113574"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Doping-driven structural and electronic modulation in Tripentaphene Nanocarbon allotrope","authors":"Sidney M.G. dos Santos ,&nbsp;Vitor J.R. Coutinho ,&nbsp;Janaína C. Silva ,&nbsp;Paloma V. Silva ,&nbsp;Eduardo C. Girão ,&nbsp;Ramon S. Ferreira","doi":"10.1016/j.jpcs.2026.113563","DOIUrl":"10.1016/j.jpcs.2026.113563","url":null,"abstract":"<div><div>Tripentaphenes (TPHs) are two-dimensional carbon allotropes composed of periodically arranged acepentalene units. Using density functional theory, we examine boron- and nitrogen-doped TPHs, revealing that substitutional doping slightly modifies lattice parameters—boron expanding and nitrogen contracting—while preserving energetic stability. Electronic behavior depends on structural configuration: <span><math><mi>α</mi></math></span>- and <span><math><mi>σ</mi></math></span>-TPHs remain metallic or semimetallic, whereas <span><math><mi>β</mi></math></span>-TPHs exhibit tunable semiconducting gaps. Effective mass analysis for gapped systems shows pronounced anisotropy, with <span><math><mi>β</mi></math></span>-/<span><math><mi>σ</mi></math></span>-co-doped systems displaying large off-diagonal tensor elements, indicating direction-dependent transport and mobility. Raman spectra of semiconducting <span><math><mi>β</mi></math></span>-TPHs reveal dopant-specific fingerprints: boron doping induces red-shifted <span><math><mi>G</mi></math></span>-like modes, nitrogen introduces dopant-induced symmetry-breaking breathing-like vibrations analogous to the <span><math><mi>D</mi></math></span> band, and co-doping generates complex mixed modes, including high-frequency modes. These results highlight <span><math><mi>β</mi></math></span>-TPHs as promising anisotropic semiconductors for 2D electronics and optoelectronics, with metallic <span><math><mi>α</mi></math></span>- and <span><math><mi>σ</mi></math></span>-phases serving as potential contact layers.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113563"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Boosting the performance of irregular Si particles for lithium storage by simultaneously integrating with Sn and carbon","authors":"Chao Li ,&nbsp;Yiming Yu ,&nbsp;Jiaqin Huang ,&nbsp;Guanglan Zhuo ,&nbsp;Jizhang Chen ,&nbsp;Qinghua Tian","doi":"10.1016/j.jpcs.2026.113592","DOIUrl":"10.1016/j.jpcs.2026.113592","url":null,"abstract":"<div><div>Silicon (Si) materials are gaining prominence as promising anodes for high-energy lithium-ion batteries (LIBs). However, the grievous volume fluctuation and poor electronic conductivity of Si during the cycling process prevent the practical application of Si anodes in LIBs. Herein, the ultrasmall SnO₂/Sn nanoparticles (∼3.72 nm) and carbon coating are simultaneously integrated onto the surfaces of the irregular Si particles by a facile hydrothermal and subsequent annealing method to form Si@SnO₂/Sn@C composite. The findings authenticate that Si@SnO₂/Sn@C has improved lithium storage capacity and enhanced cycling durability compared to unmodified Si, Si@SnO₂/Sn and Si@C. This underscores the critical role of the simultaneous integration of SnO₂/Sn nanoparticles and carbon coating in improving electrochemical performances of Si particles. The combination of Sn, carbon coating and <em>in-situ</em> formed Li_<em>x</em>Sn not only upgrades the electronic conductivity and ionic transport ability, but also mitigates the volume expansion and forms a LiF-rich solid electrolyte interphase (SEI) during the cycling. Consequently, the Si@SnO₂/Sn@C exhibits excellent performance with reversible 1182.5 and 981.3 mAh g⁻¹ after 700 cycles at 400 and 1000 mA g⁻¹, and reversible 614.2 and 401.5 mAh g⁻¹ after 1800 cycles at 1000 and 5000 mA g⁻¹, respectively. These findings may provide useful references for exploiting advanced Si anode materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113592"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT study of hydrogen production from formic acid decomposition on PdM/graphene (M=Ni, Cd, Ag, Co, Cr, Mn, Fe): Kinetics and mechanism","authors":"Azar Gharib,&nbsp;Ali Arab","doi":"10.1016/j.jpcs.2026.113577","DOIUrl":"10.1016/j.jpcs.2026.113577","url":null,"abstract":"<div><div>This study investigates the structural, electronic, and catalytic properties of PdM (M = Ni, Cd, Ag, Co, Cr, Mn, Fe) bimetallic-doped graphene nanosheets (G-PdM) for formic acid (FA) decomposition via <em>DFT</em> calculations in both gas and aqueous phases. Binding energy analysis reveals that G-PdMn exhibits the strongest metal-graphene interaction (−14.20 eV in solution), while G-PdCd shows the weakest (−1.45 eV in gas phase). Mechanistic studies of FA decomposition for hydrogen production via the carboxyl pathway reveal that C–H bond activation is the rate-limiting step, with G-PdFe exhibiting the highest catalytic activity in the gas phase (k₁ = 3.82 × 10⁷ s ⁻¹, Δ<em>G</em>^‡ = 29.74 kJ/mol). In contrast, G-PdAg shows severe solvent inhibition (<em>k</em>₁ = 9.30 × 10⁻⁷⁰ s⁻¹ in solution). Thermodynamic and kinetic analyses demonstrate that solvent has a significant influence on reaction barriers, with aqueous-phase entropic penalties (e.g., Δ<em>S</em>^‡ = 1229.70 J/mol K for G-PdNi) altering catalytic performance. These findings highlight G-PdFe, G-PdMn, and G-PdNi as optimal candidates for hydrogen production, offering insights for designing efficient graphene-based catalysts.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113577"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancement of phase change memory properties of GeTe films through GeS 2 incorporation","authors":"Abdul Whab,&nbsp;Shahin Parveen,&nbsp;Nidhi Bhatt,&nbsp;Pumlianmunga","doi":"10.1016/j.jpcs.2026.113559","DOIUrl":"10.1016/j.jpcs.2026.113559","url":null,"abstract":"<div><div>Phase change memory (PCM) materials are a promising candidate for non-volatile memory and neuromorphic applications due to their switching properties between amorphous and crystalline states. In the present investigation, we have studied <span><math><mi>(GeTe)</mi></math></span> _1-x (<span><math><mi>GeS</mi></math></span> ₂)_x(x <span><math><mo>=</mo></math></span> 0, 0.07, 0.14, 0.21) films. A single-step transition is observed in the resistance versus temperature measurement. After the incorporation of <span><math><mi>GeS</mi></math></span> ₂, the crystallization temperature increased from 179 °C to 319 °C (x <span><math><mo>=</mo></math></span> 0.21), the ten-year data retention temperature and the activation energy were raised from 102 °C to 3213 °C, and 2.48 eV to 3.08 eV(x <span><math><mo>=</mo></math></span> 0.21), respectively. The threshold current (<span><math><mi>I</mi></math></span> _th) was reduced from 0.94 mA to 0.44 mA, which will reduce power consumption. All of the films crystallized with a rhombohedral structure. X-ray photoelectron spectroscopy (XPS) confirms the presence of Ge-S bonds, which localizes the charge carrier and increases the optical band gap (<span><math><mi>E</mi></math></span> _g) from 0.62 eV(GeTe) to 0.84 eV (x <span><math><mo>=</mo></math></span> 0.21). For data storage and high temperature PCM applications, <span><math><mi>(GeTe)</mi></math></span> _1-x (<span><math><mi>GeS</mi></math></span> ₂)_x(x <span><math><mo>=</mo></math></span> 0, 0.07, 0.14, 0.21) is a promising candidate due to its high thermal stability, widening band gap, high resistance contrast, and improved data retention temperature.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113559"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Achieving high power-conversion efficiency of MASnI3/CuGaSe2 lead-free perovskite solar cells","authors":"Nourelhouda Mekhaznia ,&nbsp;Beddiaf Zaidi ,&nbsp;Ahmet Sait Alali ,&nbsp;Ali Barkhordari","doi":"10.1016/j.jpcs.2026.113573","DOIUrl":"10.1016/j.jpcs.2026.113573","url":null,"abstract":"<div><div>Lead-free perovskite combined with chalcogenide thin films such as CIGS compounds present viable alternatives for sustainable photovoltaic fabrication. This study investigates and optimizes a dual-absorber solar cell based on the FTO/TiO₂/MASnI₃/CGS/Ag structure using SCAPS-1D simulations. The perovskite band gap was tuned by adjusting the halide composition to determine the optimal value for maximizing power conversion efficiency, followed by systematic optimization of absorber thickness, acceptor density, defect density, series/shunt resistances, and operating temperature. The optimized device achieved an efficiency of 32.26%, open-circuit voltage (V_OC) of 1.13 V, short-circuit current density (J_SC) of 34.90 mA/cm² and fill factor (FF) of 81.55%. These findings validate the potential of integrating lead-free perovskites with CGS to advance sustainable photovoltaic technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113573"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Realizing favorable synergism towards efficient oxygen evolution reaction with CuO nanoparticles anchored defect engineered graphene","authors":"Kabir Hussain Badagoppam Haroon ,&nbsp;Hemanth Kumar Beere ,&nbsp;Suman Kalyan Sahoo ,&nbsp;Hemavathi Nj ,&nbsp;Susanta Kumar Bhunia ,&nbsp;Debasis Ghosh","doi":"10.1016/j.jpcs.2026.113578","DOIUrl":"10.1016/j.jpcs.2026.113578","url":null,"abstract":"<div><div>Herein, we demonstrate a P-doped defective reduced graphene oxide (PDrGO), uniformly decorated with CuO nanocrystals (CuO/PDrGO-A) as a high performance noble metal free electrocatalyst for OER in alkaline condition. The composite was synthesized via task specific defect engineering of reduced graphene oxide and doping it with phosphorous (PDrGO), and decorating it with CuO nanocrystals via a reflux method followed by annealing. The formation of the composites (CuO/PDrGO-A) was confirmed via different structural (XRD, XPS, Raman) and morphological characterization (FESEM) techniques. The OER performance was studied in 1 M KOH, which exhibited a considerably low overpotential of CuO/PDrGO-A exhibited a notably low overpotential of 351 mV (100% iR corrected, and 377 mV overpotential for without iR correction) at 10 mA cm⁻², a low Tafel slope of 38 mV dec⁻¹, and enhanced charge transfer kinetics. The catalyst also showed excellent durability with a minimal current decay of 11.5% over a long term chronoamperometric operation over 48 h. The performance was significantly higher than many other previously reported Cu based composites electrocatalyst, revealing a favorable synergism between the PDrGO and CuO towards pushing the performance limits of the existing Cu based OER electrocatalysts.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113578"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Radiation response of Er3+-doped SrF2 translucent ceramics","authors":"Naoki Kawano ,&nbsp;Takumi Kato ,&nbsp;Luiz G. Jacobsohn ,&nbsp;Daisuke Nakauchi ,&nbsp;Kai Okazaki ,&nbsp;Kensei Ichiba ,&nbsp;Toshiaki Kunikata ,&nbsp;Akihiro Nishikawa ,&nbsp;Keiichiro Miyazaki ,&nbsp;Takayuki Yanagida","doi":"10.1016/j.jpcs.2026.113567","DOIUrl":"10.1016/j.jpcs.2026.113567","url":null,"abstract":"<div><div>SrF₂ translucent ceramics with ErF₃ molar concentrations of 0.1 % (0.1 %ErF₃–SrF₂), 0.5 % (0.5 %ErF₃–SrF₂), and 1.0 % (1.0 %ErF₃–SrF₂) were fabricated for ionizing radiation measurements with particular emphasis on the near infrared emission. Photoluminescence and scintillation due to the electronic transitions between 4f energy levels in Er³⁺ appeared in the visible and near-infrared spectral range. A weak broadband scintillation peak at around 312 nm was also observed under X-ray excitation. The highest quantum yield in photoluminescence was observed from the 1.0 %ErF₃–SrF₂. The minimum detectable dose rate under X-ray irradiation was evaluated with a InGaAs photodiode for near-infrared scintillators with 1.0 %ErF₃–SrF₂ showing the most intense near-infrared scintillation dose rate of 0.5 mGy/h. Thermoluminescence glow curves were also obtained by recording the thermoluminescence signal in the visible wavelength range. Thermoluminescence intensity decreased with increasing the ErF₃ doping level, and the lowest measurable dose for 0.1 %ErF₃–SrF₂ was 0.1 mGy.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113567"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the effects of oxygen replacement by sulfur in SrTiO3: A comprehensive DFT investigation","authors":"Łukasz Szeleszczuk ,&nbsp;Katarzyna Mądra-Gackowska ,&nbsp;Marcin Gackowski","doi":"10.1016/j.jpcs.2026.113575","DOIUrl":"10.1016/j.jpcs.2026.113575","url":null,"abstract":"<div><div>This paper is based on the first-principles density functional (DFT) to investigate systematically the structure, mechanical, electronic, optical and thermal behavior of SrTiO_3-<em>x</em>S_<em>x</em>. The structural optimizations of all the compounds indicated that they were dynamically and mechanically stable. Sulfur substitution at the oxygen site was modeled using a supercell approach. Substituting oxygen with sulfur causes lattice expansion, which weakens the bonding interactions and consequently leads to a reduction in both the elastic moduli and Debye temperature. HSE06 functional calculations demonstrated a positive change in value of the band gap as SrTiO₃, SrTiO₂S, SrTiOS₂ and SrTiS₃ were utilized with the following successive decrease of band gap of 2.737 eV, 1.584 eV, 0.784 eV, and 0.288 eV respectively. The band gap of SrTiO₂S (1.584 eV) closely matches the Shockley–Queisser limit, highlighting its strong potential for efficient photovoltaic applications. Optical analysis revealed an increase in dielectric constant, refractive index and absorption at the visible light with increase in the amount of sulfur content. The quasi-harmonic Debye model predicts the thermal properties, revealing that sulfur substitution leads to an increase in both the Grüneisen parameter and the thermal expansion coefficient, accompanied by a significant decrease in the melting temperature. The lattice thermal conductivity (<em>K</em>_<em>Ph</em>) drops sharply from 62.03 W/mK for SrTiO₃ to 5.53 W/mK SrTiS₃. The minimum thermal conductivity values of S-rich compounds are low and it means that they can be used as thermal barrier coating materials. Overall, sulfur incorporation effectively tunes the mechanical stiffness, electronic band gap, and thermal transport properties, rendering SrTiO₂S and SrTiS₃ promising candidates for efficient optoelectronic and high-temperature energy device applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113575"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pressure-driven modulation of the photocatalytic properties of BaGaO3: A first-principles investigation","authors":"Muhammad Rizwan ,&nbsp;Farhana Ahmad ,&nbsp;Syed Shahbaz Ali ,&nbsp;Abu Bakr Amin ,&nbsp;YangWei Wang ,&nbsp;Hamza Naeem","doi":"10.1016/j.jpcs.2026.113593","DOIUrl":"10.1016/j.jpcs.2026.113593","url":null,"abstract":"<div><div>In this research, cubic perovskite BaGaO₃ was studied for its structural, electronic, optical, and mechanical properties using a first-principles density functional theory (DFT) approach under varying hydrostatic pressure from 0 to 50 GPa. The Hey-Scuseria-Ernzerhof (HSE03) exchange-correlation functional was employed for electronic properties and GGA-PBE was employed for other physical properties. The cubic structure was maintained, with a steady decrease in unit cell volume and lattice constants as pressure increased, confirming the typical compressibility of perovskites. The analysis of the electronic band structure indicated an indirect band gap, which widens from 2.03 eV at ambient conditions to 4.96 eV at 50 GPa, suggesting enhanced insulating properties. The partial density of states (PDOS) reveals a pressure-induced shift in orbital contributions, indicating longer carrier lifetimes and reduced electron-hole recombination potential. Optical properties, including refractive index, dielectric constant, absorption, and reflectivity, peaked around 25-30 GPa, signifying strong light-matter interactions and potential for optoelectronic applications. Mechanical property analysis, such as elastic constants and related parameters, confirmed increased hardness, stiffness, and ductility with rising pressure, while satisfying all stability criteria outlined by Born. The potential for water splitting was estimated by estimating Hydrogen Evolution Reaction (0eV vs NHE) and Oxygen Evolution Reaction OER (1.23eV vs NHE). This revealed that VBE (Valence Band Edge) is more positive than that of CBE (Conduction Band Edge). This specifies the suitability of BaGaO₃ for photocatalysis under variable stress. These findings identify BaGaO₃ as a pressure-tolerant, promising, and robust material suitable for photocatalysis, advanced optoelectronic devices and high-pressure environments. This research expands the database of pressure-tunable cubic perovskite materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"213 ","pages":"Article 113593"},"PeriodicalIF":4.9,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}