Computational Condensed Matter最新文献

{"title":"The anomalous behavior of the local melting curve of molybdenum diselenide","authors":"Fernan Saiz","doi":"10.1016/j.cocom.2025.e01097","DOIUrl":"10.1016/j.cocom.2025.e01097","url":null,"abstract":"<div><div>This work investigates the local solid–liquid and liquid–liquid phase transitions of bulk molybdenum diselenide using ab initio molecular dynamics. The melting is studied with the Z method. Taking into account system size effects, our simulations predict a normal melting point of 1962.2 K at 1 bar. The prediction of the temperature of the resulting melt as a function of the applied hydrostatic pressure suggests the formation of a new liquid phase at around 5 to 6 GPa.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01097"},"PeriodicalIF":3.9,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144771324","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 limonene adsorption on magnesium and selenium doped AlP nanosheets: A DFT study","authors":"Mozhgan Sepahvandian,&nbsp;Abedien Zabardasti","doi":"10.1016/j.cocom.2025.e01094","DOIUrl":"10.1016/j.cocom.2025.e01094","url":null,"abstract":"<div><div>This study employs computational methods at the B3LYP/6-31G level to investigate the adsorption behavior of limonene on aluminum phosphide (Al-P) nanosheets. Specifically, we investigate the effect of doping AlP nanosheets with magnesium (Mg) and selenium (Se) on the structural and electronic properties of the substrate, and subsequently, on the adsorption of limonene. The Lim-Al-P-Se compound exhibits a significant stabilization energy of −415.18 kcal/mol. Supplementary analysis via natural bond orbital (NBO) calculations further clarified that the Lim-Al-P compound is the primary factor in the observed adsorption process, highlighting its crucial role among the investigated species. Also, Density of States (DOS) diagrams show that, the Lim-Al-P-Mg species stands out due to their superior optoelectronic properties, characterized by a remarkable absorption wavelength at 1353.08 nm. The findings of this research are expected to provide valuable insights into the potential applications of limonene-doped Al-P nanosheets, including drug delivery and catalysis, by tuning their electronic and surface properties. This computational approach offers a cost-effective and efficient means to predict and optimize the interaction between limonene and these novel nanomaterials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01094"},"PeriodicalIF":3.9,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144722627","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":"Mechanical stability and optoelectronic potential of halide perovskites AXCl3 (A = Ca, Sr; X = K, Rb): A DFT study","authors":"Junaid Khan ,&nbsp;Matiullah Khan ,&nbsp;Waqar Uddin ,&nbsp;Javaid khan ,&nbsp;Abdullah K. Alanazi ,&nbsp;Abdur Rauf ,&nbsp;Rahaf Ajaj ,&nbsp;Hassan A. Hemeg","doi":"10.1016/j.cocom.2025.e01095","DOIUrl":"10.1016/j.cocom.2025.e01095","url":null,"abstract":"<div><div>The current work was perform by first-principles calculations of the structural stability, electronic band structure and density of states, and optical responses, of Halide Cubic perovskite AXCl₃ (A = Ca, Sr; X = K, Rb) compounds using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice parameters and ground-state energy calculations confirmed the structural stabilities of these compounds.</div><div>The electronic structure calculations show that all compounds are indirect band semiconductors, which are excellent candidates for optoelectronic applications. Furthermore, optical responses were investigated, including the conductivity, optical dielectric function, refractive index, reflectivity, and absorption coefficient. The optical dielectric function and refractive index of both materials CaRbCl₃ (2.89) and CaKCl₃ (2.70) indicate a strong optical response in the visible and ultraviolet regions. In optical reflectivity CaKCl₃ and CaRbCl₃ exhibit strong reflectance in the UV region with maximum values of 0.80 at 13.29 eV and 0.79 at 13.04 eV, respectively, which are indicated for UV-reflective coatings. Optical Absorption coefficient analysis suggests strong photon absorption in the UV and visible ranges, indicating the potential of these compounds for use in photovoltaic and UV photodetector applications. All elastic responses indicate mechanical stability. These results provide valuable insights into the potential use of AXCl₂ compounds in optoelectronic and energy-related applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01095"},"PeriodicalIF":2.6,"publicationDate":"2025-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144711743","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 and AIMD study of structural, magnetic, and optoelectronic properties of vacancy-ordered double perovskites Ag2BCl6 (B = Tc, Re) for advanced spintronic and optoelectronic applications","authors":"J. Islah ,&nbsp;E. Darkaoui ,&nbsp;A. Abbassi ,&nbsp;S. Taj ,&nbsp;B. Manaut ,&nbsp;H. Ez-Zahraouy","doi":"10.1016/j.cocom.2025.e01090","DOIUrl":"10.1016/j.cocom.2025.e01090","url":null,"abstract":"<div><div>With the rapid demand for advanced spintronic and optoelectronic materials, vacancy-ordered double perovskites (VODPs), especially halide-based compounds, have gained attention due to their flexible structure, tunable bandgaps, and diverse electronic properties. Using density functional theory (DFT) within the GGA+<span><math><mi>U</mi></math></span> framework, we investigate the structural, magnetic, and optoelectronic properties of vacancy-ordered double perovskites Ag<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>BCl<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> (B = Tc, Re) for spintronic and optoelectronic applications. Both compounds exhibit thermodynamic and mechanical stability, confirmed by negative formation energies, elastic constants satisfying the Born criteria, and <em>ab initio</em> molecular dynamics simulations. Electronic structure analysis reveals spin-polarized semiconducting behavior with direct band gaps at the <span><math><mi>Γ</mi></math></span>-point (Ag<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>TcCl<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>: 1.60 eV spin-up, 1.74 eV spin-down; Ag<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>ReCl<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>: 0.91 eV spin-up, 1.77 eV spin-down). Strong ferromagnetic ordering, driven by superexchange via Cl-mediated Tc/Re <span><math><mi>d</mi></math></span>-orbital interactions, yields a magnetic moment of 3 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span> per formula unit. Optical properties show high absorption and low reflectivity in the visible and ultraviolet ranges, making these materials ideal for photovoltaic and optoelectronic devices. The tunability of band gaps and magnetic properties through chemical substitution highlights their potential for next-generation spintronic and optoelectronic technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01090"},"PeriodicalIF":2.6,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144679653","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 investigation unveiling strain-engineered enhancements in the 2D InP photocatalyst for hydrogen production efficiency","authors":"K. Ribag ,&nbsp;A. Toumlilin ,&nbsp;I. Allaoui ,&nbsp;M. Houmad ,&nbsp;O. Mounkachi ,&nbsp;A. El Kenz ,&nbsp;A. Benyoussef","doi":"10.1016/j.cocom.2025.e01096","DOIUrl":"10.1016/j.cocom.2025.e01096","url":null,"abstract":"<div><div>Solar-driven water splitting for hydrogen production is considered a promising and sustainable solution to address both environmental challenges and the ongoing energy crisis. In this context, extensive research has been dedicated to developing photocatalysts that meet the requirements for efficient water splitting, as well as to gaining a deeper understanding of the photocatalytic process. In this study, we explore the potential of two-dimensional (2D) indium phosphide (InP) nanosheets as an efficient photocatalyst for hydrogen production (H2) under strain effects, using density functional theory (DFT) calculations. Our results show that 2D InP nanosheets exhibit an optimal bandgap of 2.32 eV, as determined using the HSE06 functional. Furthermore, significant improvements were observed in the optical, electronic, and photocatalytic properties when biaxial strain was applied. The absorption coefficient demonstrates enhanced visible light absorption of 58.23 × 10⁴/cm at −6 % strain, corresponding to a bandgap of 3.08 eV. Additionally, hydrogen production is significantly improved under biaxial tensile strain, reaching a value of 15.96 μmol/g at +6 % strain. These findings suggest that InP nanosheets under tensile strain could be promising candidates for the development of efficient photocathodes for hydrogen production.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01096"},"PeriodicalIF":2.6,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663338","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 prediction of double perovskites A2BʹRhCl6 (A = Cs/Rb; Bʹ = Na/K) for green energy technology","authors":"M.M. Rabbi ,&nbsp;M.H. Mia ,&nbsp;S.S. Saif ,&nbsp;U. Ahmed ,&nbsp;M.M. Hossain ,&nbsp;M.M. Uddin ,&nbsp;M.A. Ali","doi":"10.1016/j.cocom.2025.e01093","DOIUrl":"10.1016/j.cocom.2025.e01093","url":null,"abstract":"<div><div>Double halide perovskites A₂BʹRhCl₆ (A = Cs/Rb; Bʹ = Na/K) are emerging as promising contenders in optoelectronic and energy-related applications due to their tunable electronic properties and inherent stability. In this study, the structural, electronic, and optoelectronic properties of A₂BʹRhCl₆ compounds were explored using first-principles density functional theory (DFT) calculations. This study thoroughly investigated the structural stability of these phases. The results indicate that these new materials possess favorable band gaps and, consequently, exhibit high optical response, rendering them potential materials for photovoltaic applications. The computed band gap values were 1.79, 1.82, 1.90, and 1.95 eV for Cs₂NaRhCl₆, Cs₂KRhCl₆, Rb₂NaRhCl₆, and Rb₂KRhCl₆, respectively. The optical properties, including the dielectric function, absorption coefficient, refractive index, energy loss function, photoconductivity, and reflectivity, have also been examined to gain further understanding of their electronic characteristics. Within the visible spectrum for A₂BʹRhCl₆ (A = Cs/Rb; Bʹ = Na/K), the absorption coefficients were measured at 10⁵ cm⁻¹. A comprehensive investigation into the thermo-mechanical characteristics was also conducted to fully assess the potential of the herein selected materials. The findings indicate that these compounds hold promise for applications in solar cells and green energy technology.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01093"},"PeriodicalIF":2.6,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655124","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, elastic and transport properties of the A2TtAs2 zintl phases (A = Rb, Cs; Tt = Si, Sn): A quantum computational approach","authors":"Sihem Saied ,&nbsp;Said Maabed ,&nbsp;Mohamed Halit ,&nbsp;Abdelmadjid Bouhemadou ,&nbsp;Mohamed Bouchenafa","doi":"10.1016/j.cocom.2025.e01088","DOIUrl":"10.1016/j.cocom.2025.e01088","url":null,"abstract":"<div><div>Using ab initio calculations and the Boltzmann transport theory, we examined the mechanical, electronic and transport properties of the tetrel-based Zintl phases A₂TtAs₂ (A = Rb, Cs; Tt = Si, Sn). Density functional theory calculations yielded highly accurate structural parameters that were well within appropriate tolerance levels. TB-mBJ calculations predicted band gaps ranging from 1.65 to 1.89 eV. Silicon compounds have larger band gaps than tin compounds, primarily due to shorter A-As and Tt-As bond lengths. Topological analysis shows mixed ionic-covalent bonding, with stronger Si-As covalent bonds in silicon-based compounds. According to the quantum theory of atoms in molecules, the mechanical response is primarily determined by the strength of the Tt-As bonding. The predicted low phonon velocity and marked lattice anharmonicity indicate ultra-low lattice thermal conductivity. Similar transport properties are observed within compounds based on the same tetrel element. Our findings predict promising underlying electronic transport properties and thermoelectric performance. Thus, A₂TtAs₂ compounds are potential n-type high-temperature thermoelectric materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01088"},"PeriodicalIF":2.6,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655168","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 calculations of the hydrogen adsorption mechanisms of Na-Mt","authors":"Jinchong Gan ,&nbsp;Bo Li ,&nbsp;Zhijie Fan ,&nbsp;Man Mo ,&nbsp;Qiuzhi He","doi":"10.1016/j.cocom.2025.e01089","DOIUrl":"10.1016/j.cocom.2025.e01089","url":null,"abstract":"<div><div>Shale primarily consists of clay minerals, and underground hydrogen storage projects leverage the superior adsorption properties of these minerals to store significant amounts of hydrogen, addressing the growing need for large-scale energy storage. Consequently, investigating the hydrogen adsorption mechanisms in sodium montmorillonite (Na-Mt) has become a key area of focus in new energy research. This study employs density functional theory (DFT) calculations to assess the hydrogen adsorption energy between Na-Mt layers, comparing the density of states, elastic constants, and storage capacity before and after adsorption. The results show that as hydrogen adsorption increases in the interlayer region of Na-Mt, both the adsorption energy and weight density of Na-Mt rise. Additionally, the total density of states increases with adsorption, peaking at the top of the valence band. During the adsorption process, the volume of montmorillonite increases linearly in the c-axis direction, while the a- and b-axis directions do not change much. Hydrogen adsorption reduces the stiffness of montmorillonite in the c-axis direction, and the overall mechanical properties of sodium montmorillonite are all decreased during the adsorption process. The theoretical work in this paper not only helps to understand the process of hydrogen adsorption on montmorillonite, but also provides new ideas for hydrogen storage.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01089"},"PeriodicalIF":2.6,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144623772","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, optoelectronic, thermodynamic, and thermoelectric properties of LiScNiZ (Z = Si, Ge, Sn) quaternary Heusler compounds via DFT approach","authors":"A. Righi ,&nbsp;F. Bendahma ,&nbsp;A. Labdelli ,&nbsp;M. Mana ,&nbsp;F. Bessaha ,&nbsp;G. Bessaha ,&nbsp;R. Khenata ,&nbsp;D. Singh ,&nbsp;R.D. Eithiraj ,&nbsp;B. Ul Haq ,&nbsp;S. Bin-Omran","doi":"10.1016/j.cocom.2025.e01092","DOIUrl":"10.1016/j.cocom.2025.e01092","url":null,"abstract":"<div><div>The novel quaternary Heusler alloys LiScNiZ (Z = Si, Ge, Sn) in the Y-type ordered structure have been reported in recent literature as stable and potentially synthesizable experimentally. However, to unveil their potential for advanced technological applications, comprehensive investigations of their physical properties are needed. Therefore, in this study, we investigate the structural, electronic, elastic, optical, thermoelectric, and thermal properties of LiScNiZ (Z = Si, Ge, Sn) alloys using density functional theory. The GGA-PBE and the TB-mBJ approximations have been adopted to signalize the exchange-correlation potential as generated by the Wien2k software. The electronic properties indicate that all compounds have a semiconducting behavior. The elastic parameters demonstrate that these alloys have been found to be mechanically stable as per the Born stability conditions and brittleness characteristics. The optical absorption range, from the visible to the ultraviolet spectrum, demonstrates these alloys' exceptional potential for optoelectronic technologies. Moreover, the thermodynamic characteristics have also been analyzed across a defined temperature and pressure regime, employing the quasi-harmonic Debye model imposed in the Gibbs2 framework. Finally, all critical thermoelectric features have been systematically investigated using the semi-local Boltzmann transport theoretical approach. The results demonstrate that at 300 K, the figure of merit reaches its highest value.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01092"},"PeriodicalIF":2.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144634006","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":"Multifunctional halide double perovskites: Cs2AgMoCl6 and K2AgMoCl6 for renewable energy and spintronic technologies","authors":"N. Mechehoud ,&nbsp;A. Zitouni ,&nbsp;M. Hamdi Cherif ,&nbsp;B. Bouadjemi ,&nbsp;M. Houari ,&nbsp;S. Haid ,&nbsp;M. Matougui ,&nbsp;T. Lantri ,&nbsp;S. Bentata ,&nbsp;Z. Aziz ,&nbsp;B. Bouhafs","doi":"10.1016/j.cocom.2025.e01087","DOIUrl":"10.1016/j.cocom.2025.e01087","url":null,"abstract":"<div><div>In this study, we investigate the structural, elastic, electronic, magnetic, and thermoelectric properties of two halide double perovskites, Cs₂AgMoCl₆ and K₂AgMoCl₆, using first-principles calculations based on density functional theory (DFT). The calculations employ the full-potential linearized augmented plane wave (FP-LAPW) method within the GGA-PBE, GGA + U, and TB-mBJ approximations. Our findings reveal that both compounds crystallize in a stable cubic structure with space group Fm͞3m and exhibit ferromagnetic stability. The calculated electronic band structures and density of states, reveal half semiconducting (HSC) ferromagnetic (FM) behavior, with significant contributions from Mo-d orbitals to the valence and conduction bands, characterized by significant spin-splitting gap states, indicating potential for spintronic applications. Mechanical property analysis shows that the materials are anisotropic and ductile, making them suitable for flexible optoelectronic applications. Negative formation energy values support their synthesis viability. Additionally, thermoelectric property calculations show that Cs₂AgMoCl₆ and K₂AgMoCl₆ exhibit improved electrical conductivity, low thermal conductivity, high Seebeck coefficients and a figure of merit (ZT) approaching 1.0 over a temperature range of 200K–900K, suggesting their potential for applications in thermoelectric sensors and energy conversion devices. This work provides a comprehensive understanding of the physical properties of Cs₂AgMoCl₆ and K₂AgMoCl₆, highlighting their potential for use in renewable energy technologies, spintronics, and thermoelectric devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01087"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605508","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}