Computational Condensed Matter最新文献

{"title":"A first-principles investigation on substitutionally doped & co-doped boron phosphide (BP) monolayer for hydrogen-based gas sensing","authors":"K.S. Bharath Shirpi Thasan,&nbsp;C. Poornimadevi,&nbsp;D. John Thiruvadigal","doi":"10.1016/j.cocom.2025.e01091","DOIUrl":"10.1016/j.cocom.2025.e01091","url":null,"abstract":"<div><div>Controlling dangerous toxic substances, gases, parasites, and emissions has been an endeavour for scientific organisations to improve human wellness and our surroundings. Sensors based on two-dimensional (2D) materials are very effective and can potentially be used for pollution and health monitoring. This research utilizes Density Functional Theory (DFT) to investigate how doping &amp; co-doping boron phosphide (BP) nanosheets with carbon and silicon influence their surface, aiming to improve structural stability and electronic characteristics. An in-depth examination of electronic and adsorption properties of doped &amp; co-doped BP nanosheets, reveals significant insights through the analysis of Mulliken population, band structure, total density of states, electron difference density, adsorption energy, electron localization function, recovery time etc. To assess the material's stability, we employed perturbation methods alongside formation energy analysis, phonon dynamics and molecular dynamics study. Our findings indicate that the doped &amp; co-doped system has a stronger tendency toward metallic &amp; semiconducting behaviour than the pristine BP nanosheet. The co-doped system exhibits a noticeable redshift and significant alterations in the conduction band due to chemical shifts. Furthermore, the adsorption properties of the doped &amp; co-doped system show enhanced adsorption towards gases than pristine BP due to the inclusion of group III &amp; IV elements. In particular, Si-doped BP for NH₃ adsorbed system electron localization occurs by forming a chemical bond between NH₃ and Si-BP by engaging covalent interactions, indicating a chemisorption reaction, also which shows more adsorption energy of -1.17 eV towards NH₃ with a reasonable recovery time of ‘3s’ at a higher temperature of 473K than other systems, suggesting promising potential contender for advancements in gas-sensing devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01091"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655167","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":"DFT study of carbon monoxide adsorption on metal (Pt, Ni, Rh)-decorated single-walled carbon nanotubes","authors":"Hongbing Shi ,&nbsp;Xuan Li ,&nbsp;Junxian Chen ,&nbsp;Shengping Yu","doi":"10.1016/j.cocom.2025.e01085","DOIUrl":"10.1016/j.cocom.2025.e01085","url":null,"abstract":"<div><div>The adsorption of CO on metal (Pt, Ni and Rh)-decorated armchair and zigzag single-walled carbon nanotubes (SWCNT) were investigated by using density functional theory (DFT) to assess the potential as the CO sensors. The results indicate that the geometric configurations and electronic structures of the complexes undergo significant changes upon metal and CO adsorption, with only minor deformation of the SWCNT. The calculated adsorption energies of CO on Pt-decorated SWCNT(7,0) and Pt-decorated SWCNT(4,4) are 2.36 eV and 2.20 eV, respectively, which are notably higher than those for CO on Ni- or Rh-decorated SWCNT. Pt-decorated SWCNT exhibit the strongest chemical adsorption with CO among the metal-decorated SWCNT. Natural bond orbital (NBO) analysis reveals that CO acts as an electron donor while the metal-decorated SWCNT function as the electron acceptor. Additionally, the HOMO-LUMO gap (Δε) of metal-decorated SWCNT decreases after CO adsorption, with a minimum value of 0.378 eV observed for SWCNT(7,0)-Pt-CO. The conductivity of Pt-decorated SWCNT is altered upon CO adsorption, indicating that Pt-decorated SWCNT could serve as the effective CO gas sensor at room temperature. The study also suggests that the maximum CO to Pt ratio in SWCNT-Pt-(CO)_n is 3:1, which would be helpful for the CO sensors design.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01085"},"PeriodicalIF":2.6,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587757","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":"Study of magnetic properties in (SrFeO3)2/(LaAlO3)1.5 (001) superlattice","authors":"Zubaria Maroof ,&nbsp;Ren Ren ,&nbsp;Shahid Hussain ,&nbsp;Muhammad Habeeb Ul Hassan","doi":"10.1016/j.cocom.2025.e01084","DOIUrl":"10.1016/j.cocom.2025.e01084","url":null,"abstract":"<div><div>In this study, we investigate the interface of the heterostructure (SrFeO₃)₂/(LaAlO₃)_1.5 to explore the emergent magnetic phenomena arising from the interplay between electrical and structural characteristics at this oxides interface. Utilizing density functional theory with Hubbard corrections (DFT + U), we analyze the magnetic states, density of states (DOS), and band structure of a 2 × 2 × 1 supercell configuration. While bulk SrFeO₃ typically exhibits ferromagnetism at room temperature, our results reveal that the C-type antiferromagnetism is energetically favored within this heterostructure configuration. This stabilization is attributed to charge transfer and structural distortions at the interface. This layered configuration reshapes the magnetic ordering energy, enabling the modulation of magnetic states. These findings provide valuable insights into the magnetic and electrical properties of the heterostructure.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01084"},"PeriodicalIF":2.6,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144570138","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":"Corrigendum to “Electronic structure and lithium ion diffusion in Cr, Mo, W doped LiNiO2 for Li-ion batteries cathode material: First-principles study” [Comput. Condens. Matter 44, October (2025), e01081]","authors":"E. Xuesong,&nbsp;Tengfei Lu,&nbsp;Sumei Wu,&nbsp;Yao Liang,&nbsp;Xiang Liu,&nbsp;Yang Wen,&nbsp;Weiwei Jiang,&nbsp;Zheng Wei,&nbsp;Yan Cui,&nbsp;Zhihua Zhang","doi":"10.1016/j.cocom.2025.101086","DOIUrl":"10.1016/j.cocom.2025.101086","url":null,"abstract":"","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article 101086"},"PeriodicalIF":3.9,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144932008","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":"A first principles study of the effect of Mo on Cr-containing carbides in carbidic austempered ductile iron","authors":"Zhenyang Song,&nbsp;Zhiyong You,&nbsp;Peide Han,&nbsp;Teng Zhang,&nbsp;Guodong Yang,&nbsp;Jiamin Han,&nbsp;Bing Li,&nbsp;Chunle Sun","doi":"10.1016/j.cocom.2025.e01080","DOIUrl":"10.1016/j.cocom.2025.e01080","url":null,"abstract":"<div><div>In this paper, the effects of Mo doping content on the structural stability, mechanical and electronic properties of Cr-containing carbides (Fe₃Cr₄C₃) are investigated by means of first-principle calculations. The results show due to the difference in atomic radius between Mo and Cr atoms, Mo doping will increase the crystal volume of the carbide, and at the same time, it will lead to lattice distortion leading to lattice mismatch, with the increase of Mo content will make the symmetry decrease, and the carbide tends to be transformed from hexagonal to monoclinic crystal system, and the doping of Mo atoms will also make the stability of the carbide decrease, leading to the decrease in the overall stiffness and strength, and become softer. Wyckoff's Fe₃Cr₂Mo₂C₃ carbides with 2b (Mo)6c (Fe) 2c (Mo)4c (Cr) sites achieve higher Young's modulus with higher B/G and Poisson's ratio. (Fe, Cr, Mo)₇C₃ is anticipated to be a material with both high strength and high toughness.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01080"},"PeriodicalIF":2.6,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572222","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":"Thermodynamic stability and gap modulation in defect and Zn-substituted CuAl2X4 (X = S, Se, and Te) chalcopyrite compounds","authors":"Ankita Nayak ,&nbsp;Singdha Sagarika Behera ,&nbsp;Aiswarya Priyambada ,&nbsp;Priyadarshini Parida","doi":"10.1016/j.cocom.2025.e01067","DOIUrl":"10.1016/j.cocom.2025.e01067","url":null,"abstract":"<div><div>In this study, we have examined the structural and electronic properties of defect and Zn-substituted CuAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>X<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> (X <span><math><mo>=</mo></math></span> S, Se, and Te) chalcopyrite type compounds using the density functional formalism within the pseudopotential framework, employing plane waves as the basis set. All calculations are carried out using the ab initio lattice parameters. The structural analysis indicates that CuAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>X<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> (X <span><math><mo>=</mo></math></span> S, Se, and Te) exhibits tetrahedral distortion due to the presence of vacancy sites. However, with the substitution of Zn atoms at the vacancy sites, the tetrahedra remain distorted. The values of lattice constants are more in the substituted compounds than that of the defect compounds. Both the defect and substituted compounds are thermodynamically stable, as evidenced by their negative cohesive energy values. The analysis of electronic behavior reveals that these compounds are conducting in nature, however, in the defect compounds, the Fermi level is close to the valence band, whereas, in the substituted compounds, the Fermi level lies in the conduction band region. The presence of Zn atoms reduces the electronic band gap than that of the defect compounds.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01067"},"PeriodicalIF":2.6,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366123","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":"Enhanced thermoelectric performance of double perovskites Ba2NbBiS6 and Ba2TaSbS6 via carrier engineering and chemical potential tuning","authors":"T. Ghellab ,&nbsp;H. Baaziz ,&nbsp;Z. Charifi","doi":"10.1016/j.cocom.2025.e01083","DOIUrl":"10.1016/j.cocom.2025.e01083","url":null,"abstract":"<div><div>The elastic and thermoelectric properties of Ba₂NbBiS₆ and Ba₂TaSbS₆ were investigated to assess their mechanical stability and thermoelectric efficiency. Elastic property calculations confirmed that both compounds satisfy the mechanical stability criteria. Ba₂TaSbS₆ exhibits a higher bulk modulus (127.34 GPa), shear modulus (54.92 GPa), and Young's modulus (139.83 GPa), indicating superior stiffness and hardness, while Ba₂NbBiS₆, with a lower bulk modulus (112.51 GPa) and shear modulus (48.76 GPa), demonstrates greater ductility, making it more adaptable for flexible applications.</div><div>Thermoelectric transport properties were analyzed as functions of temperature, carrier concentration, and chemical potential. At 900 K, Ba₂NbBiS₆ exhibited an initial ZT of 0.6090 at a carrier concentration of <em>n</em>_<em>0</em> = −3.2920 × 10¹⁹ cm⁻³ and chemical potential <em>μ</em>_<em>0</em> = 0.5411 Ryd, while Ba₂TaSbS₆ had a ZT of 0.4968 at <em>n</em>_<em>0</em> = 0.9666 × 10¹⁹ cm⁻³ and <em>μ</em>_<em>0</em> = 0.62138 Ryd. An increase in ZT was observed with temperature, attributed to enhanced charge carrier mobility and reduced lattice thermal conductivity. A systematic optimization of carrier concentration through controlled doping led to significant enhancements in ZT, reaching 0.9209 for Ba₂NbBiS₆ at <em>n</em> = −23.6592 × 10²¹ cm⁻³ and <em>μ</em> = <em>μ</em>_<em>0</em> + 0.1782 Ryd, and 0.8646 for Ba₂TaSbS₆ at <em>n</em> = −1.6144 × 10²¹ cm⁻³ with <em>μ</em> = <em>μ</em>_<em>0</em> + 0.1073 Ryd, representing increases of 51.2 % and 74.1 %, respectively. These findings highlight the potential of Ba₂NbBiS₆ and Ba₂TaSbS₆ for high-temperature thermoelectric applications, where a balance between mechanical stability and energy efficiency is crucial. Ba₂TaSbS₆ stands out as a mechanically robust material suitable for high-strength applications, while Ba₂NbBiS₆, with its enhanced ductility, is promising for flexible thermoelectric devices. Future studies should explore doping strategies and nanostructuring techniques to further enhance their thermoelectric properties for practical energy conversion applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01083"},"PeriodicalIF":2.6,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366125","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":"Suzuki segregation of alloying elements at stacking faults in Ag-based alloys","authors":"Zhou Yi ,&nbsp;Yun-Lei Xu ,&nbsp;Jia Hu ,&nbsp;Da-Dong Wen ,&nbsp;Yong-He Deng ,&nbsp;Yun Xie ,&nbsp;Shuang-Xiang Qi ,&nbsp;Shuang He ,&nbsp;Ping Peng","doi":"10.1016/j.cocom.2025.e01082","DOIUrl":"10.1016/j.cocom.2025.e01082","url":null,"abstract":"<div><div>First-principles calculations were used in systematically investigating the intrinsic stacking fault energy (<span><math><mrow><msub><mi>γ</mi><mtext>isf</mtext></msub></mrow></math></span>) of alloying elements X (X = In, Sn, Zn, Zr, Cu, Ni, Ir, Cr, and W) doped in different atomic layers of Ag supercell and the shear strength of Ag supercell along the <span><math><mrow><mrow><mo>[</mo><mrow><mn>11</mn><mover><mn>2</mn><mo>‾</mo></mover></mrow><mo>]</mo></mrow><mrow><mo>(</mo><mn>111</mn><mo>)</mo></mrow></mrow></math></span> slip system after doping with alloy atom. Computational results demonstrate that compared to the <span><math><mrow><msub><mi>γ</mi><mtext>isf</mtext></msub></mrow></math></span> of pure Ag crystals, doping atoms Zn, In, and Sn on the slip plane reduces the value of <span><math><mrow><msub><mi>γ</mi><mtext>isf</mtext></msub></mrow></math></span> by approximately 10 %, 50 %, and 70 %, respectively, resulting in the Suzuki effect. Moreover, the addition of W, Ir, and Cr can increase the unstable stacking fault energy (<span><math><mrow><msub><mi>γ</mi><mtext>usf</mtext></msub></mrow></math></span>) and ideal shear strength (<span><math><mrow><msub><mi>σ</mi><mi>max</mi></msub></mrow></math></span>) of the Ag supercell in the <span><math><mrow><mrow><mo>[</mo><mrow><mn>11</mn><mover><mn>2</mn><mo>‾</mo></mover></mrow><mo>]</mo></mrow><mrow><mo>(</mo><mn>111</mn><mo>)</mo></mrow></mrow></math></span> slip system, increasing the nucleation energy barrier of <span><math><mrow><mn>1</mn><mo>/</mo><mn>6</mn><mrow><mo>[</mo><mrow><mn>11</mn><mover><mn>2</mn><mo>‾</mo></mover></mrow><mo>]</mo></mrow></mrow></math></span> Shockley partial dislocation and enhancing the yield strength of Ag crystals. The <span><math><mrow><msub><mi>γ</mi><mtext>usf</mtext></msub></mrow></math></span> and <span><math><mrow><msub><mi>σ</mi><mi>max</mi></msub></mrow></math></span> values of the Ag supercell in the <span><math><mrow><mrow><mo>[</mo><mrow><mn>11</mn><mover><mn>2</mn><mo>‾</mo></mover></mrow><mo>]</mo></mrow><mrow><mo>(</mo><mn>111</mn><mo>)</mo></mrow></mrow></math></span> slip system increase with the formation enthalpy of point defects (<em>H</em>), indicating that with the increase of <em>H</em>, dislocation motion is impeded and the creep resistance of the Ag crystals is enhanced.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01082"},"PeriodicalIF":2.6,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335933","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":"Electronic structure and lithium ion diffusion in Cr, Mo, W doped LiNiO2 for Li-ion batteries cathode material: First-principles study","authors":"Xuesong E,&nbsp;Tengfei Lu,&nbsp;Sumei Wu,&nbsp;Yao Liang,&nbsp;Xiang Liu,&nbsp;Yang Wen,&nbsp;Weiwei Jiang,&nbsp;Zheng Wei,&nbsp;Yan Cui,&nbsp;Zhihua Zhang","doi":"10.1016/j.cocom.2025.e01081","DOIUrl":"10.1016/j.cocom.2025.e01081","url":null,"abstract":"<div><div>Ni-rich cathode materials are among the most promising electrode materials for lithium-ion batteries due to their high capacity and low cost. Doping is considered to be one of the most effective strategies to mitigate cycling performance degradation and enhance the stability of the cathode material. In this study, group VIB transition metals (TM = Cr, Mo and W) were doped into pristine LiNiO₂, and their effects on structural stability, electronic properties, lithium-ion diffusion, and intercalation voltage were systematically investigated using density functional theory and ab initio molecular dynamics simulations. TM doping introduces impurity bands, reducing the band gap and significantly enhancing conductivity. The doped systems have thermodynamic stability. Both intrinsic and doped systems exhibit anisotropic diffusion, the <em>b</em>-axis remaining the energetically favored path for Li⁺ migration. The diffusion activation energy of lithium-ion along <em>b</em>-axis decreases from 0.996 eV (pristine) to 0.696 eV (Cr), 0.608 eV (Mo) and 0.611 eV (W). Mo/W-doped systems exhibit Li⁺ diffusion coefficients and rates 6 orders of magnitude higher than the pristine system. The intercalation voltage is also increased by TM-doped system. These results provide a theoretical foundation for optimizing Ni-rich cathodes through doping strategies, emphasizing the superior efficacy of Mo/W dopants in enhancing conductivity and Li⁺ transport.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01081"},"PeriodicalIF":2.6,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144321124","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":"Pressure induced DFT study on structural, electronic, optical, and thermodynamic properties of lead free InXF3 (X=Sr and Ba) for optoelectronic applications","authors":"M Mohammed Shoaib Hussain,&nbsp;Mohamed Sheik Sirajuddeen M","doi":"10.1016/j.cocom.2025.e01077","DOIUrl":"10.1016/j.cocom.2025.e01077","url":null,"abstract":"<div><div>This study explores the structural, electronic, optical, and thermodynamic properties of lead-free cubic Perovskite InSrF₃ and InBaF₃ under pressures ranging from 0 to 30 GPa using first-principles calculations. Structural analysis reveals equilibrium lattice constants of 4.7915 Å for InSrF₃ and 5.1018 Å for InBaF₃, with formation energy calculations confirming the greater stability of InSrF₃. Electronic properties show a pressure-induced band gap reduction, with InSrF₃ transitioning from a direct band gap (X-X) (4.802 eV eV at 0 GPa) to an indirect band gap (X-M) (4.092 eV at 30 GPa) (X-M) with increase in pressure and InBaF₃ maintaining a direct band gap (X-X) (5.127 eV at 0 GPa, 4.471 eV at 30 GPa). Though the band gap values got reduced with pressure, the band gap values under pressure remain in the near UV range. It is noticed that intensity of the DOS decrease with pressure.</div><div>Optical studies indicate increased static dielectric constants and refractive indices with pressure, while absorption peaks redshift, with notable UV activity (peak absorption for InSrF₃ at 5.041 eV and InBaF₃ at 5.407 eV at 0 GPa). Thermodynamic properties reveal InSrF₃'s higher bulk modulus (28.9 GPa) and Debye temperature (273.9 K), signifying greater resistance to deformation and enhanced stability compared to InBaF₃. These results highlight the potential of InSrF₃ and InBaF₃ for high-pressure optoelectronic applications, including UV-based devices and tunable transparent coatings.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01077"},"PeriodicalIF":2.6,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470009","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}