Computational Condensed Matter最新文献

{"title":"First-principles investigation of A3BrO (A = Li, Na, K, Rb) antiperovskites for PV and optoelectronic devices","authors":"Abu Taher,&nbsp;Rana Mia,&nbsp;M. Atikur Rahman,&nbsp;Mohammad Abdul Alim","doi":"10.1016/j.cocom.2026.e01206","DOIUrl":"10.1016/j.cocom.2026.e01206","url":null,"abstract":"<div><div>We investigated alkali-metal antiperovskites A₃BrO (where A = Li, Na, K, Rb) utilizing density functional theory. All compounds have cubic structures with negative formation energies, thereby affirming thermodynamic stability. Li₃BrO demonstrates an indirect band gap of 4.368 eV, whereas Na₃BrO, K₃BrO, and Rb₃BrO demonstrate direct band gaps of 1.89, 0.808, and 0.294 eV, respectively. Li₃BrO and Na₃BrO have strong ultraviolet absorption, K₃BrO and Rb₃BrO have broad visible-to-IR transitions, and Na₃BrO has a maximum reflectivity of 0.50 at 10 eV. Li₃BrO has the highest extinction coefficient value of 2.4, while Na₃BrO, K₃BrO, and Rb₃BrO have values of 2.1, 0.90, and 0.85, respectively, within the photonic energy range of 6–10 eV. Mulliken analysis reveals predominant covalent interactions between Li–O and Na–O, with a decrease in covalency and an increase in ionic character from Li to Rb. The elastic constants fulfill the Born–Huang stability criterion, with bulk moduli varying from 66.6 GPa to 21.0 GPa; the material transitions from brittle to ductile at Rb₃BrO. The Debye temperatures decrease from 567 K to 184 K, melting points increase from 405 to 470 K, and the thermal expansion coefficient increases from 3.2 × 10⁻⁵ K⁻¹ to 13.8 × 10⁻⁵ K⁻¹. The results indicate that A₃BrO compounds possess mechanical stability and are electronically tunable. This makes them potential materials for use in photovoltaic and optoelectronic applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01206"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925207","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":"Tuning bilayer silicene with carbon architects","authors":"Linhan He,&nbsp;Lijun Wu,&nbsp;Ya Liu,&nbsp;Shuang Wang,&nbsp;Shuting Zhang,&nbsp;Hailu Xu","doi":"10.1016/j.cocom.2025.e01179","DOIUrl":"10.1016/j.cocom.2025.e01179","url":null,"abstract":"<div><div>In recent years, silicene nanoribbons have received extensive attention due to their good compatibility with existing silicon-based semiconductor processes. In this paper, the SCC-DFTB calculation method is used to systematically study the regulation of carbon atom doping on the electronic properties of 6-15-layer armchair bilayer silicene nanoribbons (ASiNRs). The results show that the doping position (edge/vertical) of carbon atoms significantly affects the geometric structure, stability and electronic behavior of the nanoribbons. Specifically, the system still maintains the direct band gap semiconductor characteristics after doping, and the band gap varies regularly with the doping position and the width of the nanoribbon: the longitudinal doping band gap is up to 0.37 eV, and shows the oscillation behavior of odd and even layers; in contrast, the edge-doped band gap is continuously tunable, up to 0.428 eV. In order to further understand the physical mechanism of the above band gap regulation, we carried out charge distribution analysis. The results show that the carbon atom acts as an electron capture center to attract the electrons of the surrounding silicon atoms, resulting in charge redistribution. The edge doping transfers more charge than the longitudinal doping, and has a more significant longitudinal effect on the lower nanoribbons. Consistent with this, the density of states analysis further confirms that the p-orbital of silicon dominates the electronic structure, and the p-orbital contribution of carbon is weak. In summary, this study shows that carbon doping can effectively regulate the electrical properties of silicene nanoribbons, which provides an important theoretical basis for the design of silicon-based nanoelectronic and optoelectronic devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01179"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145610580","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 optical properties of vacancy-ordered double perovskite Cs2XCl6 (X=Se, Ge, and Mn) for photocatalytic applications are investigated using first-principles calculations","authors":"K. Ribag ,&nbsp;Z. Ech-Charqy ,&nbsp;M. Houmad ,&nbsp;H. Ez-Zahraouy ,&nbsp;A. El Kenz ,&nbsp;A. Benyoussef","doi":"10.1016/j.cocom.2026.e01230","DOIUrl":"10.1016/j.cocom.2026.e01230","url":null,"abstract":"<div><div>In this study, we investigate the structural, electrical, optical, and photocatalytic characteristics of the vacancy-ordered double perovskites Cs₂XCl₆ (X = Se, Ge, and Mn) using a methodical first-principles approach. The WIEN2k computing tool was used to do all computations within the context of density functional theory (DFT). The Wu-Cohen generalized gradient approximation (WC-GGA) was used for structural optimization, and the modified Becke-Johnson (mBJ) potential was used to precisely assess optical and electrical properties. In accordance with the ionic radius trend, the optimized structures take on a cubic Fm-3m phase, with lattice constants gradually declining from Se to Mn substitution. Every compound's thermodynamic stability is verified via formation energy analysis. A direct band gap of 2.03 eV for Cs₂GeCl₆ and indirect band gaps of 2.63 eV and 1.80 eV for Cs₂SeCl₆ and Cs₂MnCl₆, respectively, are revealed by the computed electronic band structures, underscoring the impact of B-site replacement on the electronic characteristics of these materials. While Cs₂MnCl₆ shows prolonged absorption into the visible range, optical absorption spectra show substantial ultraviolet absorption for Cs₂SeCl₆ and Cs₂GeCl₆. All chemicals meet the essential conditions for photocatalytic water splitting, as shown by band edge alignment with water redox potentials. These findings demonstrate the potential of vacancy-ordered double perovskites Cs₂XCl₆ (X = Se, Ge, and Mn) as effective photocatalysts that can promote the production of oxygen and hydrogen by water splitting.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01230"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076884","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":"Polymorph-dependent band-gap nature in La2O2S: Newly synthesized direct-gap oA phase, indirect-gap hP phase, and a pressure-driven hP → oA transition","authors":"Rachid Baghdad","doi":"10.1016/j.cocom.2026.e01232","DOIUrl":"10.1016/j.cocom.2026.e01232","url":null,"abstract":"<div><div>This work reports a comprehensive first-principles study aimed at understanding and predicting the properties of the recently synthesized orthorhombic (<em>oA</em>) La₂O₂S phase, alongside its well-known hexagonal (<em>hP</em>) polymorph. Cohesive-energy and formation-enthalpy analyses confirm <em>hP</em>-La₂O₂S as the thermodynamic ground state, whereas the <em>oA</em> phase is metastable but dynamically stable, accessible through topochemical sulfur deintercalation. Despite identical stoichiometry, the polymorphs exhibit markedly distinct bonding and anisotropy: <em>hP</em>-La₂O₂S shows uniformly strong La–O/S interactions, nearly isotropic elastic moduli, and large, symmetric Born effective charges, indicative of robust mixed ionic-covalent bonding. In contrast, <em>oA</em>-La₂O₂S displays pronounced mechanical, dielectric, and vibrational anisotropy, including an anomalously weak polarization response along one S-bonding direction, consistent with its reduced stability. Electronic-structure calculations reveal <em>hP</em>-La₂O₂S as an indirect wide-bandgap semiconductor (∼4.2 eV), whereas <em>oA</em>-La₂O₂S has a slightly smaller direct bandgap (∼3.9 eV), favoring enhanced radiative recombination. Optical spectra show strong birefringence, high UV transparency, and polymorph-dependent absorption thresholds, reflecting symmetry-driven changes in the electronic density of states. ELF/EDD analyses highlight strongly localized electron density on O and more covalent La–S interactions, rationalizing layered bonding and elastic anisotropy. Enthalpy–pressure calculations predict a pressure-driven <em>hP → oA</em> transition at ∼53.8 GPa, demonstrating that external compression can tune phase stability and enable controlled synthesis of the orthorhombic polymorph. Altogether, this work establishes La₂O₂S as a versatile mixed-anion material whose properties can be engineered through polymorphism and pressure, positioning <em>oA</em>-La₂O₂S as a promising candidate for advanced UV-optical and X-ray scintillation applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01232"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076887","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":"Halogen engineering in lead-free Mg3PX3 perovskites: A first-principles investigation for UV to IR optoelectronic and photovoltaic applications","authors":"Maitry Barua ,&nbsp;Mohammad Yasin Hayat Khan ,&nbsp;Md. Zahid Hasan ,&nbsp;Jamal Uddin Ahamed","doi":"10.1016/j.cocom.2026.e01220","DOIUrl":"10.1016/j.cocom.2026.e01220","url":null,"abstract":"<div><div>In this systematic first-principles study, the structural, electronic, mechanical, and optical properties of lead-free cubic perovskites Mg₃PX₃ (X = F, Cl, Br, I) for optoelectronic and photovoltaic applications were investigated employing density functional theory (DFT) within the GGA-PBE and m-GGA (RSCAN) frameworks. All compounds are found to be mechanically, dynamically, and thermodynamically stable. The electronic bandgap is systematically tunable, narrowing from a wide-gap insulator Mg₃PF₃ (4.71 eV) to a narrow-gap semiconductor (Mg₃PI₃, 0.836 eV), thereby enabling spectral coverage from the ultraviolet to the infrared. Mechanical and optical characterizations further highlight application-specific functionalities: Mg₃PI_3, with its strong dielectric response and high conductivity, is ideal for infrared photodetection and tandem solar cells; Mg₃PBr₃ emerges as a promising visible-light absorber; while Mg₃PCl₃ and Mg₃PF₃ are well-suited for UV optoelectronics and reflective coatings. This tunability, achieved through halogen substitution, offers a strategic pathway for designing next-generation, eco-friendly optoelectronic and energy-harvesting devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01220"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles insights into Ba2PmMoO6: A prominent material for energy applications","authors":"Messaoud Caid ,&nbsp;Toufik Sahraoui ,&nbsp;Djamel Rached ,&nbsp;Aissam Hidoussi ,&nbsp;Habib Rached ,&nbsp;Youcef Rached ,&nbsp;Engin Deligöz ,&nbsp;Salah Eddine Benalia","doi":"10.1016/j.cocom.2026.e01211","DOIUrl":"10.1016/j.cocom.2026.e01211","url":null,"abstract":"<div><div>In this work, the full-potential linearized augmented plane wave (FP-LAPW) scheme based on density functional theory (DFT) was applied within the WIEN2k package to examine the structural, elastic, magnetic, electronic, and thermoelectric features of the Ba₂PmMoO₆ double perovskite. Calculations were performed using the GGA, GGA + U, and GGA + U + SOC approaches. The absence of imaginary phonon modes confirms its dynamic stability, and the computed elastic constants satisfy the Born-Huang criteria, indicating mechanical stability. Pugh's and Poisson's ratios classify the material as ductile. Crucially, the electronic structure reveals a ferromagnetic half-metallic character, exhibiting a conductive channel for one spin orientation and a semiconductor gap for the other. This results in a 100 % spin polarization at the Fermi level. The calculated integer total magnetic moment of 5.0 <em>μ</em>_<em>B</em> per formula unit further. Thermoelectric performance, assessed through the temperature-dependent Seebeck coefficient, electrical conductivity, and figure of merit (ZT), demonstrates a high Seebeck coefficient and a moderately low electronic thermal conductivity. The combination of these properties specifically, the high spin polarization for spintronics and the favorable power factor (<em>PF</em>) with low lattice thermal conductivity inferred from its complex structure for thermoelectrics establishes Ba₂PmMoO₆ as a promising candidate for future spintronic and thermoelectric applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01211"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976801","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":"Type-I band alignment and strain-tunable electronic and optical properties of MoGe2N4/MoSiGeN4 heterostructures","authors":"Qasim J. Tarbool ,&nbsp;Hamad Rahman Jappor","doi":"10.1016/j.cocom.2026.e01241","DOIUrl":"10.1016/j.cocom.2026.e01241","url":null,"abstract":"<div><div>Two-dimensional (2D) transition-metal nitride-based materials have attracted great interest for next-generation optoelectronic technologies due to their quantum confinement effects, stability, and high carrier mobility. In this work, we employed density functional theory (DFT) to investigate the structural, electronic, and optical characteristics of MoGe₂N₄ and MoSiGeN₄ monolayers, as well as their MoGe₂N₄/MoSiGeN₄ van der Waals (vdW) heterostructure. The result showed that the heterostructure possessed excellent thermodynamic, dynamic, and thermal stability, as confirmed by binding energy, phonon dispersion analysis, and ab initio molecular dynamics simulations. Moreover, the heterostructure exhibited a type-I band alignment with an indirect band gap of 1.29 eV by Heyd-Scuseria-Ernzerhof (HSE06) functional, where both the conduction band minimum and valence band maximum were confined within the MoSiGeN₄ layer. This configuration promoted strong electron–hole recombination, making the heterostructure highly suitable for optoelectronic and light-emitting applications. In addition, the findings confirm enhanced visible–ultraviolet absorption and higher optical conductivity compared with the isolated monolayers, which demonstrated the potential of the heterostructure for broadband photodetection and solar energy harvesting. Furthermore, we disclosed that biaxial strain engineering in the range of −8% to +8% enabled continuous band-gap modulation from 2.86 eV (compressive strain) to 0.49 eV (tensile strain), accompanied by tunable optical absorption across visible and ultraviolet regions. Overall, our findings revealed that the MoGe₂N₄/MoSiGeN₄ heterostructure is a versatile 2D system with strain-controllable optoelectronic properties, offering a promising platform for future photodetection, photovoltaics, and light-emitting devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01241"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188148","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":"Influence of Bi-N Co-doping on the Photovoltaic properties of TiO2: A first-principles study","authors":"Qi Sun ,&nbsp;Lin Lin ,&nbsp;Chun Ying ,&nbsp;Jijun Li","doi":"10.1016/j.cocom.2026.e01245","DOIUrl":"10.1016/j.cocom.2026.e01245","url":null,"abstract":"<div><div>The effect of co-doping with different concentrations of Bi-N atoms on the electrical as well as optical properties of TiO₂ is investigated by using the plane-wave ultrasoft pseudopotential DFT + U method in the framework of the density functional theory. It is found that the impurity substitution energy of the system is negative when 1-3 Bi-N atoms are co-doped, and the impurity substitution energy decreases with increasing doping concentration, and system stability is enhanced. After 4 Bi-N atoms are co-doped into TiO₂, the system is not semiconducting but metallic. Among all the doping systems, the system co-doped with 3 Bi-N atoms exhibits the narrowest band gap of 1.371eV, the lowest impurity substitution energy of −3.483eV. The range of the absorption spectrum expands more and the redshift effect is more pronounced relative to the other two systems. The calculated results will play far-reaching significance for the design and preparation of novel TiO₂ photocatalytic and electrocatalytic materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01245"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188145","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":"Robust ferrimagnetic ground state and suppressed superconductivity in two-dimensional C6H","authors":"Jakkapat Seeyangnok,&nbsp;Udomsilp Pinsook","doi":"10.1016/j.cocom.2025.e01188","DOIUrl":"10.1016/j.cocom.2025.e01188","url":null,"abstract":"<div><div>Two-dimensional hydrogenated graphene (C<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>H) represents a promising platform for exploring emergent electronic phases. Owing to its high electronic density of states at the Fermi level, C<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>H is expected to support phonon-mediated superconductivity, with a calculated critical temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>) of 37.4 K in the paramagnetic metallic phase. However, spin-polarized first-principles calculations reveal that C<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>H stabilizes in a ferrimagnetic ground state, which is energetically favored by 0.175 eV per unit cell over the paramagnetic metallic phase. This large energy difference significantly exceeds <span><math><mrow><msub><mrow><mi>k</mi></mrow><mrow><mi>B</mi></mrow></msub><mi>T</mi></mrow></math></span> at room temperature, indicating robust magnetic order. Although the superconducting condensation energy lowers the total energy by 7 meV, the superconducting phase remains metastable. These results highlight the dominant role of magnetism in C<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>H and illustrate how a high electronic density of states can drive competing instabilities in hydrogenated two-dimensional materials, offering design principles for carbon-based magnetic systems.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01188"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145685174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study on thermodynamic, mechanical, and thermophysical properties of Ni3(Ti1-xTax) ternary intermetallic compound","authors":"Dhvani Patel ,&nbsp;Sujoy K. Chaudhury ,&nbsp;K. Santhy","doi":"10.1016/j.cocom.2025.e01195","DOIUrl":"10.1016/j.cocom.2025.e01195","url":null,"abstract":"<div><div>Among various types of Ni-based intermetallic alloy, the Ni₃Ti alloy has attracted researchers owing to their structural stability and ability to retain its strength at elevated temperatures. However, the usage of Ni₃Ti alloy is limited because of its poor deformability. Therefore, it is of paramount importance to design a modified Ni₃Ti-based alloy that can overcome some of its limitations. One way to enhance its properties is by substituting Ti with a foreign element, like Ta. In this study, first principles calculations are performed to determine the structural stability of Ni₃(Ti_1-xTa_x) phases, namely D0₁₉, D0₂₂, D0₂₄, D0_a, and monoclinic structures using Density Functional Theory (DFT). For comparative purposes, the binary intermetallic phases, namely Ni₃Ti and Ni₃Ta are also studied. Results show that a new ternary phase, Ni₃(Ti_0.67Ta_0.33) with the symmetry of <em>Pm</em> space group of monoclinic structure has lowest energy of formation and strongest bond. The calculated mechanical and thermophysical properties of Ni₃Ti_0.67Ta_0.33-<em>Pm</em> (D0₁₉) are higher than the most stable Ni₃Ta-D0₂₂ structure. The dynamic stability of Ni₃Ti_0.67Ta_0.33-<em>Pm</em> (D0₁₉) ternary compound at 300 K is confirmed at by AIMD simulations.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01195"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737259","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}