Computational Condensed Matter最新文献

{"title":"Pressure induced physical properties of lead-free double perovskite Ba2GdBiO6 for optoelectronic applications","authors":"Md Lokman Ali,&nbsp;Zahid Hasan,&nbsp;Mst Shorifa Akter,&nbsp;Mithun Khan","doi":"10.1016/j.cocom.2025.e01078","DOIUrl":"10.1016/j.cocom.2025.e01078","url":null,"abstract":"<div><div>Double perovskite materials have an important role in material science, both experimentally and theoretically. This work investigates the lead-free double perovskite oxide <span><math><mrow><msub><mrow><mi>B</mi><mi>a</mi></mrow><mn>2</mn></msub><mi>G</mi><mi>d</mi><mi>B</mi><mi>i</mi><msub><mi>O</mi><mn>6</mn></msub></mrow></math></span> under varying pressure through ab initio simulations within the framework of density functional theory. The structural, optical, electrical, and mechanical characteristics of the material are determined. Key findings include the compound demonstrates thermodynamic and mechanical stability, supported by formation energy and Born stability criteria. Ductility parameters (<span><math><mrow><mi>ν</mi></mrow></math></span>, B/G and <span><math><mrow><mrow><msub><mi>C</mi><mn>12</mn></msub><mo>−</mo><msub><mi>C</mi><mn>44</mn></msub></mrow><mo>)</mo></mrow></math></span> indicate a transition from brittleness to ductility under pressure, improving machinability. Increasing pressure elevates hardness values, signifying improved elastic and plastic deformation resistance. Additionally, the material exhibits anisotropic features, which intensify with applied pressure, and its indirect band gap widens to 2.902 eV at 20 GPa. This expanded band gap suggests potential for UV and IR frequency absorption, rendering the material promising for optoelectronic devices. Furthermore, pressure enhances material strength by improving sound velocities, Debye temperature, and melting temperature, while also reducing the thermal expansion coefficient, thus enhancing material stability. These perovskites are utilized in optoelectronic applications, with high machinability and strength, particularly in UV and IR absorption.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01078"},"PeriodicalIF":2.6,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312833","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":"Analysis of the structural and electronic properties of TiO2 under pressure using density functional theory and equation of state","authors":"Abhay P. Srivastava,&nbsp;Brijesh K. Pandey","doi":"10.1016/j.cocom.2025.e01076","DOIUrl":"10.1016/j.cocom.2025.e01076","url":null,"abstract":"<div><div>Rutile Phase Titanium dioxide, or TiO₂, has been the subject of substantial research due to its semiconductor properties, finding applications in areas such as photocatalysis, photovoltaics, and sensor technology. Here, we present a density functional theory analysis focused on the structural and electronic characteristics of rutile TiO₂ as pressure is applied up to 12GPa. Our calculations are performed using the generalised gradient approximation and projector-augmented wave methods to optimise the lattice constants, calculate cohesive energies, and evaluate the effect of pressure on the band gap. The results generally indicate a consistent decline in lattice volume and an increase in bulk modulus, which we observed with increased pressure, as well as a narrowing of the band gap that can be attributed to intensified Ti-O interactions. What is particularly interesting is that our calculated data aligns well with both experimental data and theoretical values, all of which were obtained using the equation of state. In my opinion, this supports the notion that density functional theory is a reliable method for predicting the behaviour of materials under compression. This study provides a deeper understanding of how pressure affects TiO₂, which is crucial for high-pressure applications and device engineering.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01076"},"PeriodicalIF":2.6,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144312834","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 analysis of defect-induced changes in half-metallicity of the perfect structure α-CoMnSb half-Heusler for smart spintronic device applications","authors":"Y. Toual ,&nbsp;S. Mouchou ,&nbsp;A. Azouaoui ,&nbsp;B. Fakrach ,&nbsp;R. Masrour ,&nbsp;K. Bouslykhane ,&nbsp;A. Rezzouk ,&nbsp;N. Benzakour ,&nbsp;A. Hormatallah","doi":"10.1016/j.cocom.2025.e01069","DOIUrl":"10.1016/j.cocom.2025.e01069","url":null,"abstract":"<div><div>Half-Heusler alloys have emerged as promising candidates for smart spintronic device applications, gaining significant attention over the past decade due to their high spin polarization. Using density functional theory, we investigated the structural, electronic, and magnetic properties of the perfect structure <span><math><mi>α</mi></math></span>-CoMnSb half-Heusler alloy, as well as the effect of defects on its half-metallicity. The computed lattice parameters closely match previously reported experimental and theoretical results. While the calculated formation energy confirms the alloy’s structural stability, the presence of anti-site defects introduces relative instability in the structure ( <span><math><mrow><mi>Δ</mi><msubsup><mrow><mi>H</mi></mrow><mrow><mi>f</mi></mrow><mrow><mi>α</mi></mrow></msubsup><mo>&lt;</mo><mi>Δ</mi><msubsup><mrow><mi>H</mi></mrow><mrow><mi>f</mi></mrow><mrow><mi>γ</mi></mrow></msubsup><mo>&lt;</mo><mi>Δ</mi><msubsup><mrow><mi>H</mi></mrow><mrow><mi>f</mi></mrow><mrow><mi>β</mi></mrow></msubsup></mrow></math></span> ). The calculated band structures of the perfect structure <span><math><mi>α</mi></math></span>-CoMnSb show metallic behavior in the spin-up channel and semiconducting behavior in the spin-down channel, which supports its half-metallic nature. The density of states analysis in the spin-down channel of the perfect structure CoMnSb indicates that Mn-d states primarily contribute to the conduction band, while Co-d states dominate the valence band. The total magnetic moment of 3 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span>, an integer value, further confirms its half-metallic ferromagnetic behavior. The electronic properties revealed that anti-site defects reduced spin polarization in <span><math><mi>α</mi></math></span>-CoMnSb, while vacancy defects transformed it from a half-metallic ferromagnetic to a metallic antiferromagnet.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01069"},"PeriodicalIF":2.6,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279889","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":"Optimizing two-dimensional MoSi2N4 for enhanced mechanical properties and energy storage capacity through strain engineering and doping modulation","authors":"Yong Jiang,&nbsp;Lijun Hu,&nbsp;Yanhuai Ding","doi":"10.1016/j.cocom.2025.e01079","DOIUrl":"10.1016/j.cocom.2025.e01079","url":null,"abstract":"<div><div>Two-dimensional (2D) materials have garnered significant attention in contemporary materials research, driven by their potential applications in mechanical engineering and energy storage systems. Among the newly discovered members of this family, 2D MoSi₂N₄ stands out for its exceptional mechanical properties and low diffusion barrier. Specifically, MoSi₂N₄ demonstrates a higher yield strength than antimonene, and its diffusion barrier for lithium atom adsorption is significantly lower than that of BSi. In this study, we employ first-principles calculations to conduct a comprehensive investigation into the mechanical properties and energy storage characteristics of MoSi₂N₄. Through a systematic analysis of elemental doping effects, we successfully identify preferred lithium-ion adsorption sites and determine optimal lithium-ion diffusion pathways. Additionally, strain engineering strategies are implemented to modulate the material's energy storage performance. Notably, biaxial tensile strain is found to inhibit lithium atom adsorption capabilities, with adsorption energies on the basal plane exhibiting a strain-dependent increase pattern. These findings provide fundamental guidelines for designing high-performance energy storage materials through atomic-scale manipulation, paving the way for future advancements in this field.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01079"},"PeriodicalIF":2.6,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144272482","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 optoelectronic properties of perovskite type TlSrF3 under the influence of pressure: A DFT perspective","authors":"M. Zaman ,&nbsp;M.A. Rehman ,&nbsp;I. Zeba ,&nbsp;M. Shakil ,&nbsp;S.S.A. Gillani","doi":"10.1016/j.cocom.2025.e01075","DOIUrl":"10.1016/j.cocom.2025.e01075","url":null,"abstract":"<div><div>This research aims to thoroughly assess TlSrF₃'s mechanical, elastic, anisotropic, electronic, and optical properties between 0 GPa and 400 GPa of pressure. There is a drop in lattice parameters, but the structure remains cubic and no phase transition occurs by applying external pressure ranging from 0 to 400 GPa. Through arithematic computation of several mechanical and elastic characteristics, it is determined that the material is stable mechanically at different pressures except 0 GPa, 320 GPa, 360 GPa and 400 GPa. Poisson's ratio, Pugh/Frantsevich ratio, Kleinman's parameter and Cauchy pressure have all demonstrated the metallic bond nature, the material's elasticity and high-pressure persistence. Phonon dispersion curve confirms the dynamical stability of TlSrF₃ at 400 GPa. The elasticity, resistance to plastic deformation, anisotropy of elasticity and volume changes under pressure of metallic bonded materials are all determined by these parameters, which guarantee high-pressure persistence. Our material shows anisotropic behaviour at different anisotropy factors. When the electronic band structure (BS) is taken into account, from 0 to 40 GPa there is a minor increase in band gap from 4.229 eV to 4.254 eV. A shift from broad bandgap semiconductor (4.254 eV) to metal (0 eV) is observed from 40 GPa to 400 GPa. The electronic BS has been examined by the estimation of the partial, elemental and total densities of states, respectively. The real and imaginary conductivity, refractive index n(ω), extinction coefficient k(ω), loss function L(ω), absorption I(ω), reflectivity R(ω) and real/imaginary dielectric functions have been computed to emphasize the material's applicability further. As pressure is applied, the static values of <span><math><mrow><msub><mi>ε</mi><mn>1</mn></msub><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></math></span> and n(ω) rise. This is an ideal material for UV filters since its absorbance spectra are in the UV area. Its excellent conductivity, reflectance, absorbance and refractive index make it an ideal element for optoelectronic devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01075"},"PeriodicalIF":2.6,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144240431","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":"Optoelectronic and thermoelectric properties of the K2SbAu zintl phase ternary compound using first principles methods","authors":"Ibrahim Musanyi ,&nbsp;Mwende Mbilo ,&nbsp;Robinson Musembi ,&nbsp;John Kachira ,&nbsp;Francis Nyongesa ,&nbsp;Martin Nyamunga ,&nbsp;Samuel Wafula","doi":"10.1016/j.cocom.2025.e01073","DOIUrl":"10.1016/j.cocom.2025.e01073","url":null,"abstract":"<div><div>This study investigates the K₂SbAu ternary compound using first-principles methods grounded in density functional theory (DFT) to advance optoelectronic technology. The comprehensive analysis predicts the structural, electronic, elastic, mechanical, thermodynamic, optical, and thermoelectric properties of the compound. The lattice parameters of K₂SbAu align with experimentally observed values. Structural stability was confirmed through the enthalpy of formation, which was negative, indicating thermodynamic stability and the feasibility of experimental synthesis. The electronic properties reveal narrow indirect band gaps ranging from 0.78 to 1.84 eV, depending on the approximation used. The study establishes that the valence bands in K₂SbAu are primarily formed through the hybridization of Au<em>3d</em> and Sb<em>2p</em> states, while the hybridization of Au<em>2p</em> states mainly forms the conduction band. The compound was found to be mechanically stable based on elastic analysis and was characterized as ductile, ionic, and anisotropic. K₂SbAu exhibited high optical absorption in the ultraviolet–visible range. The computed thermoelectric figure of merit was 0.71. Consequently, based on its electronic, optical, and thermoelectric properties, K₂SbAu is a promising candidate for optoelectronic and thermoelectric devices. These findings provide a foundation for further experimental investigation.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01073"},"PeriodicalIF":2.6,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144231784","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":"Elastic constants of NaCl crystal at high pressures and high temperatures based on thermodynamics of elastic deformation","authors":"Jolly Sharma,&nbsp;B.S. Sharma","doi":"10.1016/j.cocom.2025.e01074","DOIUrl":"10.1016/j.cocom.2025.e01074","url":null,"abstract":"<div><div>Elastic constants viz. C₁₁, C₁₂ and C₄₄ for a cubic solid such as NaCl crystal with rock-salt structure are determined at high pressures and high temperatures using Tallon's model based on thermodynamics of elastic deformation. The parameters used by Tallon are represented by the modified Anderson-Grüneisen parameters related to the isothermal and isobaric volume derivatives of elastic constants. Values of elastic constants computed in the present study are found to increase and decrease, respectively, with the increase in pressure and temperature. Values of bulk modulus, shear moduli, Young's modulus, Poisson's ratio and velocities of shear waves have been computed for NaCl at different pressures and temperatures. The results for isobaric variations of elastic moduli with temperature have been used to discuss the melting behaviour of NaCl at high pressures in terms of anharmonicity and mechanical or elastic instability of solids at high temperatures. The elastic stability of NaCl has been discussed in terms of the Born criteria and the stability triangle.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01074"},"PeriodicalIF":2.6,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144338266","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 states and fermiology of H3Ge and Li3Ge","authors":"Saloni Sharma ,&nbsp;Vijay Maurya ,&nbsp;K.B. Joshi","doi":"10.1016/j.cocom.2025.e01072","DOIUrl":"10.1016/j.cocom.2025.e01072","url":null,"abstract":"<div><div>In this paper <em>ab-initio</em> characterization of electronic states, Fermiology and bonding of H₃Ge and Li₃Ge are presented. The Full Potential Linearized Augmented Plane Wave method is applied to study the structural properties, the vacancy migration enthalpy H^M and lattice dynamics. The electronic properties such as band structure, density of states, directional Compton profiles and Fermi surface are presented. The low value of H^M; 0.43 and 0.41 eV for H₃Ge and Li₃Ge, respectively, suggests faster diffusion, high atomic mobility and fast ion transport. The phonon dispersion of Li₃Ge does not deliver imaginary frequencies. The electronic states reveal the metallic nature of both compounds. The comparison of band structure of H₃Ge with that of synthetic H-sublattice reveal that Ge gives rise to the formation of bands around Fermi energy and responsible for the metallic behavior. In H₃Ge the Fermi surfaces constituted by two bands are electron-like while in Li₃Ge three bands constitute the Fermi surfaces which are hole-like. The quantum oscillations determined using de Haas Van Alphen effect shows fine features of the Fermi surface. Directional Compton profiles show more anisotropy and occupied states in Li₃Ge than H₃Ge. The J₁₁₀-J₁₀₀ anisotropy is higher than J₁₁₁-J₁₀₀ in both compounds. These observations are well captured by the branches of FS of the compounds. The auto correlation function gives 3.61 and 7.24 a.u bond lengths of H-H, Ge-Ge bonds in H₃Ge. Similarly 4.48 and 8.96 a.u. bond lengths are obtained for Li-Li and Ge-Ge bonds in Li₃Ge. The Ge-Ge, H-H/Li-Li interactions dominate in formation of bands and bonds in the two compounds.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01072"},"PeriodicalIF":2.6,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144231791","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":"Designing a high-efficiency graphene/black phosphorus/graphitic ZnO van der Waals heterostructure for enhanced optoelectronic performance: A first-principles study","authors":"Hao Zhang,&nbsp;Rasool Akhtar Alias Osama,&nbsp;Rebecca Cheung","doi":"10.1016/j.cocom.2025.e01071","DOIUrl":"10.1016/j.cocom.2025.e01071","url":null,"abstract":"<div><div>Two-dimensional (2D) van der Waals heterostructures are promising platforms for next-generation optoelectronic devices due to their unique electronic and optical properties. In this study, we use density functional theory (DFT) with the GGA-PBE functional implemented in CASTEP to investigate a novel three-layer heterostructure composed of graphitic zinc oxide (g-ZnO), black phosphorus (BP), and graphene (G). The optimized structure shows lattice mismatches below 5 % and a stable interlayer binding energy of 33.5 meV per atom. Molecular dynamics simulations at 900 K demonstrate enhanced thermal stability due to graphene incorporation, significantly suppressing temperature-induced fluctuations compared to BP/g-ZnO bilayers. Electronic structure analyses reveal direct band gaps with type-I alignment for both BP/g-ZnO and G/BP/g-ZnO systems. Importantly, graphene introduces additional electronic states near the Fermi level through orbital hybridization, interlayer interactions and strain effects, disrupting the Dirac point and enhancing carrier transport. Optical properties analysis indicates that the G/BP/g-ZnO heterostructure exhibits red-shifted absorption peaks and improved absorption coefficients across a broad spectral range, leading to increased photocurrent generation and device efficiency from 3.5 % up to 14.7 %. These findings highlight the potential of this heterostructure for high-performance optoelectronic applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01071"},"PeriodicalIF":2.6,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195771","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":"Comparative theoretical analysis of structural, optical, electronic, and thermoelectric properties of bulk and thin films of CaTiO3 and ZnTiO3 for solar cell applications","authors":"D.S. Jayalakshmi ,&nbsp;M. Devotine ,&nbsp;Nachimuthu Venkatesh ,&nbsp;Manavalan Rajesh Kumar ,&nbsp;Govindhasamy Murugadoss","doi":"10.1016/j.cocom.2025.e01070","DOIUrl":"10.1016/j.cocom.2025.e01070","url":null,"abstract":"<div><div>This study presents a first-principles investigation of CaTiO₃ and ZnTiO₃ in both bulk and novel bilayer (two-layered) phases, employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method as implemented in the WIEN2k simulation code. For the first time, we propose and optimize the bilayer structures derived from their respective bulk phases. Electronic properties, including band structures and density of states (DoS), are computed for both bulk and layered phases, showing good agreement with existing literature. A detailed analysis of optical properties reveals enhanced photon absorption and conductivity in the bilayer phases, making them superior candidates for solar cell applications compared to their bulk counterparts. Furthermore, we evaluate thermoelectric performance through the Seebeck coefficient (S), power factor (σS²), and figure of merit (zT), demonstrating improved energy conversion efficiency in the layered phases. The dynamic stability of the proposed bilayers is confirmed via formation energy calculations, Gibbs free energy analysis, phonon dispersion studies, and molecular dynamics simulations. Our comparative study highlights the potential of layered semiconducting perovskite (CaTiO₃) and metallic perovskite (ZnTiO₃) for next-generation optoelectronic and energy-harvesting technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01070"},"PeriodicalIF":2.6,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195772","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}