Computational Condensed Matter最新文献

{"title":"DFT study of pure and iodine-doped Cs2GeX6 (X = Cl, Br, I) Halide double perovskites for photovoltaic and photocatalytic water splitting applications","authors":"H. Ouichou,&nbsp;A. El Badraoui,&nbsp;B. Akenoun,&nbsp;O. El Bounagui,&nbsp;H. Ez-Zahraouy,&nbsp;N. Tahiri","doi":"10.1016/j.cocom.2025.e01105","DOIUrl":"10.1016/j.cocom.2025.e01105","url":null,"abstract":"<div><div>The structural, electronic, thermodynamic, mechanical, optical, photocatalytic, and thermoelectric properties of the inorganic cubic halide double perovskites Cs₂GeX₆ (X = Cl, Br, I), along with iodine-doped variants at halide site (X = Cl and Br), have been systematically investigated using first-principles calculations based on Density Functional Theory (DFT). All the investigated structures exhibit p-type semiconducting behavior with a direct band gap. Notably, the substitution of iodine at the chloride or bromide sites results in a significant band gap reduction when spin-orbit coupling (SOC) is considered, from 3.524 eV (y = 0) to 2.478 eV (y = 0.0833) for Cs₂GeCl_6-yI_y, and from 2.183 eV to 1.790 eV for Cs₂GeBr_6-yI_y over the same doping range. This band gap narrowing leads to enhanced optical absorption, particularly in the iodine-doped bromide-based structure, which exhibits an absorption coefficient exceeding 10⁴ cm⁻¹. Conversely, iodine doping does not significantly improve the absorption coefficient of Cs₂GeCl_6-yI_y. Overall, photocatalytic activity assessments highlight Cs₂GeBr₆ as a promising material for photocatalytic applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01105"},"PeriodicalIF":3.9,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144885390","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":"Structure, electronic, magnetic and optical properties of CrO2 at 128 GPa","authors":"Sarajit Biswas","doi":"10.1016/j.cocom.2025.e01114","DOIUrl":"10.1016/j.cocom.2025.e01114","url":null,"abstract":"<div><div>The present study investigates the structure, electronic, magnetic and optical properties of orthorhombic CrO₂ (<em>Pnma</em> CrO₂) at 128 GPa using ab initio first-principles calculations. The coordination number of Cr with O is found to be 7. Structural distortion in the crystal is caused by the variations in Cr-O distances, &lt;O-Cr-O and &lt;Cr-O-Cr angles. The system is found to be a nonmagnetic metal for U = 0 eV. The metallic behaviour is caused by the sharing of the available two Cr-3d electrons by all five Cr-3d states in both spin channels. This material undergoes metal-insulator transition (MIT), exhibiting ferromagnetism for U = 3 eV. The complete orbital ordering among the Cr-d_3z²_{- r}², d_xz, d_yz, d_x²_{- y}² and d_xy orbitals is responsible for the observed MIT. The cooperative effect of strong p-d hybridization and Cr-O antiferromagnetic coupling facilitates ferromagnetism in insulating <em>Pnma</em> CrO₂. The investigation of the optical properties of the present material is performed in terms of real [<em>ε</em>₁ (ω)] and imaginary [<em>ε</em>₂ (ω)] parts of the dielectric function and, the electron energy loss function [L (ω)]. The presence of several peaks in <span><math><mrow><msub><mi>ε</mi><mrow><mn>1</mn><mtext>xx</mtext></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>ε</mi><mrow><mn>1</mn><mtext>yy</mtext></mrow></msub></mrow></math></span> and <span><math><mrow><msub><mi>ε</mi><mrow><mn>1</mn><mtext>zz</mtext></mrow></msub></mrow></math></span> for both U = 0 and 3 eV indicates anisotropy in the structure. The incident photons are primarily reflected along the [100], [010] and [001] directions at U = 0 eV, with a significant reduction in reflection across the MIT at U = 3 eV. The absorption is found to be minimal along the [100] direction, with higher absorption along the [010] and [001] directions. The absorption increases across the MIT in the present system. High energy dissipation is observed up to 10 eV, while transparency occurs beyond 10 eV. The occurrence of high energy dissipation is shifted in the UV region across the MIT.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01114"},"PeriodicalIF":3.9,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144853015","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":"Exploring the potential of double perovskite Rb2SnBr6 for photocatalytic and thermoelectric applications: A DFT study","authors":"Y. Selmani ,&nbsp;A. Jabar ,&nbsp;S. Benyoussef ,&nbsp;L. Bahmad","doi":"10.1016/j.cocom.2025.e01111","DOIUrl":"10.1016/j.cocom.2025.e01111","url":null,"abstract":"<div><div>Addressing the global energy crisis, largely caused by the exhaustion of fossil fuel reserves, requires a transition to clean and sustainable technologies. In this context, lead-free inorganic double perovskites like Rb₂SnBr₆ have emerged as promising alternatives for optoelectronic and photovoltaic applications. This work applies density functional theory (DFT) to explore the structural and essential physical characteristics of Rb₂SnBr₆, with emphasis on its optoelectronic, photocatalytic, thermodynamic, and thermoelectric qualities, underscoring its potential in renewable energy systems. The findings indicate that Rb₂SnBr₆ adopts a cubic crystal structure, with a calculated lattice parameter of <em>a</em>_<em>0</em> = 10.56 Å. Additionally, its negative formation energy indicates its thermodynamic stability. Analysis of the electronic density of states reveals its p-type semiconducting nature, while the band structure indicates a direct band gap of 2.658 eV. The material exhibits intense optical absorption coefficient exceeding 10⁴ cm⁻¹ in the visible and ultraviolet regions, highlighting its potential for optoelectronic systems. Furthermore, the combination of its electronic and optical features, along with suitable oxidation and reduction potentials for water splitting, suggests that Rb₂SnBr₆ is a promising candidate for photocatalysis. Thermodynamic assessments across varying temperatures and pressures confirm its thermal stability, as well as its notable hardness and resistance to deformation under external stress. Moreover, its potential for thermoelectric applications is supported by its power factor (PF), and other key thermoelectric properties.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01111"},"PeriodicalIF":3.9,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144828196","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":"Computational insights into lead-free K2RbBiX6 (X = F, Cl, Br, I) halide perovskites for next-generation optoelectronic applications","authors":"Md. Ferdous Rahman ,&nbsp;Nushrat Jahan ,&nbsp;Tanvir Al Galib ,&nbsp;Ahmad Irfan ,&nbsp;Aijaz Rasool Chaudhry ,&nbsp;Samah Al-Qaisi ,&nbsp;Md. Faruk Hossain","doi":"10.1016/j.cocom.2025.e01099","DOIUrl":"10.1016/j.cocom.2025.e01099","url":null,"abstract":"<div><div>Driven by the need for lead-free, eco-friendly materials in optoelectronics and photovoltaics, this study investigates the structural, electronic, mechanical, and optical properties of K₂RbBiX₆ (X = F, Cl, Br, I) double perovskites using first-principles DFT calculations. All compounds adopt a stable cubic Fm-3m structure, with lattice constants increasing from 9.84 Å (F) to 13.08 Å (I) and tolerance factors between 0.927 and 1.018. HSE06 calculations reveal indirect bandgaps for K₂RbBiF₆ (4.58 eV) and K₂RbBiI₆ (3.20 eV), while K₂RbBiCl₆ and K₂RbBiBr₆ show direct bandgaps of 4.27 eV and 3.81 eV, favorable for light absorption. DOS analysis shows Bi-p and halide p-orbital hybridization near the band edges. All materials meet Born mechanical stability criteria. K₂RbBiF₆ is the stiffest, while K₂RbBiCl₆ balances strength and ductility, with C₁₁ = 37.74 GPa, Pugh's ratio of 2.39, Poisson's ratio of 0.32, and anisotropy of 6.68. Optically, K₂RbBiCl₆ shows the highest static dielectric constant (3.03), strong visible absorption, refractive index of 1.74, and optical conductivity (∼2.30 Ω⁻¹ cm⁻¹). Its direct bandgap, mechanical resilience, and excellent optical response make K₂RbBiCl₆ a promising lead-free candidate for next-generation optoelectronic and photovoltaic devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01099"},"PeriodicalIF":3.9,"publicationDate":"2025-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144828197","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":"Unveiling the role of surface functionalization in tailoring electronic, optical, and quantum capacitance properties of Ti2C MXenes","authors":"Sruthi T.,&nbsp;Kavyasree N.,&nbsp;Sneha A.K.,&nbsp;Vincent Mathew","doi":"10.1016/j.cocom.2025.e01100","DOIUrl":"10.1016/j.cocom.2025.e01100","url":null,"abstract":"<div><div>Surface functionalization has fueled the emergence of Ti-based MXenes as a class of two-dimensional quantum materials with remarkable tunability. When it comes to surface-induced modification of electrical and optical capabilities, Ti₂C, a monolayer version with lower dimensionality than the well-researched Ti₃C₂, offers a model system. Using density functional theory (DFT) with van der Waals corrections and hybrid functional validation, we examine how the physicochemical properties of Ti₂C MXenes are affected by four prototypical surface terminations (–F, –O, –Cl, –OH). The thermodynamic and dynamical stability of all functionalized systems is confirmed by cohesive energy, formation energy, and phonon dispersion analyses. Termination-dependent modulation of the electronic structure influences key properties such as the work function and quantum capacitance, with the latter linked to the density of states near the Fermi level. Optical response calculations reveal termination-sensitive dielectric screening across the infrared-to-ultraviolet spectrum. These results provide fundamental insights for tailoring low-dimensional materials for electronic and photonic applications through surface engineering.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01100"},"PeriodicalIF":3.9,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144863261","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":"Modeling the thermodynamic properties and determination of the melting curve of Rhodium at high temperatures and pressures","authors":"Nguyen Quang Hoc ,&nbsp;Tran Ky Vi ,&nbsp;Hua Xuan Dat ,&nbsp;Dang Ba Thanh ,&nbsp;Nguyen Ha Linh ,&nbsp;Anh-Tuan Tran","doi":"10.1016/j.cocom.2025.e01107","DOIUrl":"10.1016/j.cocom.2025.e01107","url":null,"abstract":"<div><div>This article presents an in-depth study of the thermodynamic and melting properties of rhodium metal with a face-centered cubic (FCC) structure under extreme temperatures and pressures. Using the statistical moment method (SMM), key structural and thermodynamic characteristics such as lattice constant, volume, thermal expansion coefficient and isobaric heat capacity are calculated at temperatures up to 2000 K and pressures up to 500 GPa taking into account the anharmonic contribution of the crystal lattice vibrations. The SMM calculations are compared with available experimental data and other theoretical results. We find that in the high temperature region, the influence of anharmonic lattice vibrations at pressure does not break the classical limit of isobaric heat capacity. The sharp decrease in thermal expansion coefficient at high pressure demonstrates dynamic stability at 300 GPa. We build the Vinet equation with the obtained parameters <span><math><mrow><msub><mi>V</mi><mn>0</mn></msub><mo>=</mo></mrow></math></span> <span><math><mrow><mn>13.867</mn><msup><mi>Å</mi><mn>3</mn></msup><mo>,</mo><msub><mi>K</mi><mn>0</mn></msub><mo>=</mo><mn>249.54</mn><mtext>GPa</mtext><mo>,</mo><msubsup><mi>K</mi><mn>0</mn><mo>′</mo></msubsup><mo>=</mo><mn>5.45</mn></mrow></math></span> combined with the heat-work equivalence principle (WHEP) to describe the melting curve for rhodium up to 500 GPa. This study provides an effective theoretical approach to investigate the structural and thermodynamic properties together with melting curve of strong anharmonic materials under extreme conditions. Our research results will provide useful information on the thermodynamic and melting properties of Rh as reinforcing agents in high-temperature thermocouples.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01107"},"PeriodicalIF":3.9,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144921377","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":"Tailoring graphene for thermoelectric: Theoretical insights into position-dependent effects of BN Co-doping","authors":"Piyawong Poopanya ,&nbsp;Pratik M. Gadhavi ,&nbsp;Mina Talati ,&nbsp;Kanchana Sivalertporn ,&nbsp;Narayan N. Som ,&nbsp;Abhishek Kumar Mishra","doi":"10.1016/j.cocom.2025.e01106","DOIUrl":"10.1016/j.cocom.2025.e01106","url":null,"abstract":"<div><div>We present a comprehensive theoretical investigation of the structural, electronic, dynamical, transport, and thermoelectric properties of pristine graphene (C8) and boron–nitrogen (BN) co-doped graphene using density functional theory. Motivating from previous work of varying the relative positions of B and N dopants at ortho, meta, and para sites, leads to the enhancement in electronic thermal conductivity. We investigate position dependence of B and N co-doped graphene properties, with the phonon dispersion analysis, we confirm the dynamical stability of the BN co-doped systems. Among the configurations studied, C6BN₁, and C6BN₃ exhibit p-type semiconducting behaviour, while C6BN₂ shows n-type characteristics. The Seebeck coefficient (S) and electrical conductivity (σ) increase with temperature, indicating strong thermoelectric potential. Fixing the position of boron, while varying the nitrogen doping site (para, meta, ortho) leads to phonon scattering at low frequencies, reducing thermal conductivity and enhancing thermoelectric performance. Notably, the figure of merit (ZT) for C6BN₁ reaches 2.30 at 800 K, demonstrating excellent thermoelectric efficiency. These results highlight the promising role of position-dependent BN co-doping in tailoring graphene's properties for advanced thermoelectric applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01106"},"PeriodicalIF":3.9,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144780675","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":"Computational study of K2OsI6 double perovskite for spintronics, and thermoelectric applications","authors":"Nazir Ahmad Teli,&nbsp;Showkat Hassan Mir,&nbsp;Basharat Want","doi":"10.1016/j.cocom.2025.e01104","DOIUrl":"10.1016/j.cocom.2025.e01104","url":null,"abstract":"<div><div>This study explores the structural stability, electronic properties, and thermoelectric performance of the vacancy-ordered double perovskite K₂OsI₆ using the generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) approximation. The calculated tolerance factor (<span><math><mrow><msub><mi>t</mi><mi>f</mi></msub></mrow></math></span> ≈ 0.927) and elastic constants confirm the structural stability of K₂OsI₆ in a cubic phase, while the elastic constants also highlight its ductile and anisotropic nature. The analysis of density of states and band structure revealed a direct band gap of 0.9 (1.3) eV at the GGA (mBJ) level of theory in the spin up channel. The half-metallic ferromagnetism is predicted to exhibit 100 % spin polarization at the Fermi level. Furthermore, the thermoelectric parameters such as electrical conductivity (σ), thermal conductivity (κ_e), Seebeck coefficient (S), power factor (PF), and figure of merit (ZT) were investigated. The thermoelectric parameters show n-type behaviour and a significant ZT value of 0.73. The findings suggest that the K₂OsI₆ may be a potential candidate for spintronics and thermoelectric applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01104"},"PeriodicalIF":3.9,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144780674","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 calculation of the electronic and optical properties of a 2D GaAs monolayer with amphoteric impurities (Si, Ge, and Sn)","authors":"G.J. González-Loera ,&nbsp;M.E. Mora-Ramos ,&nbsp;K.A. Rodríguez-Magdaleno ,&nbsp;F.M. Nava-Maldonado ,&nbsp;F. Aguilera-Granja ,&nbsp;J.C. Martínez-Orozco","doi":"10.1016/j.cocom.2025.e01098","DOIUrl":"10.1016/j.cocom.2025.e01098","url":null,"abstract":"<div><div>Two-dimensional materials have emerged as highly relevant elements in contemporary research due to their remarkable electronic, optical, and chemical properties. Prominent examples include graphene, silicene, phosphorene, borophene, among others. Additionally, two-dimensional gallium arsenide has been studied in this context, investigated both in heterostructures and monolayers, with potential applications in fields such as electronics, optics (including nonlinear phenomena), photocatalysis, and gas adsorption, among others. In line with this research trend, this work presents results on the band structure, density of states (DOS), and optical responses of a monolayer of 2D gallium arsenide, both in its pristine state and with amphoteric substitutional impurities, such as silicon (Si), germanium (Ge), and tin (Sn), considering spin polarization as well. The analysis clearly reveals the effect of impurities on energy bands, where levels close to the conduction (or valence) band are observed, depending on the type of impurity (<span><math><mi>n</mi></math></span>-type or <span><math><mi>p</mi></math></span>-type). In the density of states (DOS), the impact of impurities in relation to spin polarization is evident, showing the emergence of two asymmetric states for <span><math><mi>n</mi></math></span>-type near the Fermi level (one for spin up and another for spin down), while for <span><math><mi>p</mi></math></span>-type only one is observed (for spin down). Likewise, absorption coefficient and reflectance in the visible region of the electromagnetic spectrum are analyzed, revealing impurity-induced changes. These findings provide crucial information on properties relevant for future applications and further studies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01098"},"PeriodicalIF":3.9,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144771325","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":"Structural, electronic, and gas sensing properties of nanoporous based armchair silicene Nanoribbon: A first principles study","authors":"Shazia Showket ,&nbsp;Khurshed A. Shah ,&nbsp;Asma Naqash ,&nbsp;G.N. Dar","doi":"10.1016/j.cocom.2025.e01101","DOIUrl":"10.1016/j.cocom.2025.e01101","url":null,"abstract":"<div><div>The growing concern over toxic volatile organic compounds (VOCs), such as methanol and ethanol, which pose health and environmental risks, highlights the need for advanced gas sensors with high sensitivity, rapid response, and quick recovery. Specifically, well-defined, nanoporous structures are crucial for improving sensor sensitivity and selectivity. This article uses first-principles calculations based on density functional theory (DFT) to study the structural, electronic, and gas-sensing properties of one-dimensional nanoporous armchair silicene nanoribbon (ASiNR) and fluorine-functionalized nanoporous ASiNR (F-ASiNR) devices. We have created various point defects, including monovacant (MV), divacant (DV), and trivacant (TV), by selectively removing silicon atoms from the structure. To achieve this, we identified optimal adsorption sites, adsorption energies, interaction distances, and work function values. Additionally, current-voltage analysis confirms that nanoporous ASiNR sensors are highly sensitive, with the TV configuration showing the highest ethanol response of 433 % and excellent selectivity for ethanol over other sensor types. Furthermore, we calculated recovery times under visible light at 300 K, which varied considerably, with the TV sensor exhibiting the shortest recovery times of 2 ms and 1.36 ms for methanol and ethanol, respectively. Our results demonstrate that the proposed nanoporous ASiNR sensors are promising for detecting toxic VOCs and have strong potential for real-world applications in environmental monitoring and safety.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01101"},"PeriodicalIF":3.9,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144738298","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}