Computational Condensed Matter最新文献

{"title":"DFT based computational investigation of 2D monolayer gold (Au)-the goldene","authors":"K. Iyakutti ,&nbsp;Rence P. Reji ,&nbsp;R. Rajeswarapalanichamy ,&nbsp;Y. Kawazoe","doi":"10.1016/j.cocom.2025.e01132","DOIUrl":"10.1016/j.cocom.2025.e01132","url":null,"abstract":"<div><div>Another groundbreaking discovery after graphene is goldene (Kashiwaya et al., 2024). It joins the list of novel 2D materials. It is the first stable monolayer metal sheet and expected to bring in new physics like graphene. Here we have designed and studied the structural properties of goldene and its bilayer. The band structure of goldene has new features forecasting multiple applications. As a first step the interaction of H₂ with goldene is investigated. The H₂ undergoes non-dissociative adsorption on the surface of goldene, which is unusual for a metallic surface. Unlike graphene bilayer goldene bilayer turns out to be a quasi 2D material harbouring many interesting properties.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01132"},"PeriodicalIF":3.9,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989370","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":"Effects of Bi and Sb co-doping at Sn sites on the structure, mechanical properties and electronic structure of η′-Cu6Sn5: A first-principles study","authors":"Jikang Yan,&nbsp;Jian Zhao,&nbsp;Jiangsan Liu,&nbsp;Senlin Yi,&nbsp;Yutong Xue,&nbsp;Yipeng Xiang,&nbsp;Jianhua Zhao","doi":"10.1016/j.cocom.2025.e01131","DOIUrl":"10.1016/j.cocom.2025.e01131","url":null,"abstract":"<div><div>As an important intermetallic compound at the interface of tin-silver-copper(SAC) solder joints, studying the properties of η′-Cu₆Sn₅ is of great significance. This paper employs first-principles calculation methods to investigate the effects of 4.55 at.% Sb and Bi co-doping on the structure, elastic anisotropy, electronic structure, and fracture toughness of η′-Cu₆Sn₅. Calculation results show that the lattice constants of the doped structures increase, and the formation energies are less than 0 eV/atom, indicating that stable compounds are easily formed. Mechanical property calculations reveal that doping alters the mechanical properties of η′-Cu₆Sn₅ and significantly reduces its electronic anisotropy. Electronic structure and fracture toughness calculations demonstrate that doping modifies the metallic properties and fracture toughness of η′-Cu₆Sn₅. Among different doping structures, the Bi-2 Sb-2 structure shows the optimal performance in all aspects of properties. This provides a theoretical basis for studying the doping of Bi and Sb to improve the reliability of SAC solder joints.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01131"},"PeriodicalIF":3.9,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989371","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":"High-pressure effects on the structural, mechanical, and optoelectronic properties of the lead-free β-CsSnX3 (X = I, Br, Cl) perovskite: Insights from first principle analyses","authors":"Amondulloi Burhonzoda ,&nbsp;Dilshod Nematov ,&nbsp;Mekhrdod Kurboniyon ,&nbsp;Farhod Shokir ,&nbsp;Mirabbos Hojamberdiev ,&nbsp;Mikhail G. Brik ,&nbsp;Kholmirzo Kholmurodov ,&nbsp;Tomoyuki Yamamoto","doi":"10.1016/j.cocom.2025.e01130","DOIUrl":"10.1016/j.cocom.2025.e01130","url":null,"abstract":"<div><div>This study utilizes DFT to systematically examine the influence of mechanical pressure on the structural, electronic, mechanical, and optical properties of lead-free <em>β</em>-CsSn<em>X</em>₃ perovskites (<em>X</em> = I, Br, Cl). The main differences among these 10 systems, as well as the pressure-dependent evolution of their structural and electronic properties, were elucidated through pressure-dependent analysis. Detailed analysis was conducted on the variations in structural and mechanical properties induced by changes in hydrostatic pressure. The electronic structure analysis reveals a consistent bandgap reduction of 0.3–0.5 eV, attributed to enhanced orbital hybridization induced by compression. Mechanical characterization further confirms the robust stability of most compositions, as indicated by elastic constants satisfying the Born stability criteria (<em>C</em>_<em>11</em> &gt; |<em>C</em>_<em>12</em>|, <em>C</em>_<em>44</em> &gt; 0) and ductile behavior, evidenced by Pugh's ratios (<em>B</em>/<em>G</em> &gt; 1.75). The optical analysis reveals a pronounced pressure-induced redshift in the absorption onset (∼0.5 eV) alongside a substantial enhancement in absorption intensity (30–50 % increase at 2 eV). Concurrently, the Debye temperatures exhibit a notable rise of 25–40 % (from 180 to 280 K), indicative of improved thermal stability. These results highlight the potential of <em>β</em>-CsSn<em>X</em>₃ perovskites for strain-engineered optoelectronic applications, particularly in solar cells and photodetectors, where tunable bandgaps and pressure-resilient performance are essential. This study provides quantitative benchmarks for material optimization, offering valuable insights into the pressure regimes most conducive to maximizing device efficiency and operational stability.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01130"},"PeriodicalIF":3.9,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144989369","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":"Transition metal-doped GaSb nanosheets: High curie temperature and spintronic applications","authors":"Narmin Ismayilova ,&nbsp;Afsun Abiyev","doi":"10.1016/j.cocom.2025.e01119","DOIUrl":"10.1016/j.cocom.2025.e01119","url":null,"abstract":"<div><div>Using density functional theory, the magnetic and electrical characteristics of two-dimensional GaSb nanosheets doped with transition metals (Cr, Mn, Fe, Co, V, and Cu) were methodically investigated. The most stable magnetic states were found by optimizing a variety of ferromagnetic and antiferromagnetic designs. Although the pristine GaSb nanosheet has a wide bandgap of 1.78 eV and is not magnetic, transition metal doping causes structural distortions and localized magnetic moments. Interestingly, Cr-, Fe-, and Mn-doped GaSb nanosheets show half-metallic ferromagnetism and full spin polarization, which makes them interesting for spintronic applications. For Fe-, Cr- and Mn doped systems, the Curie temperature (TC), which is calculated using the mean-field approximation from the energy difference between ferromagnetic and disordered local moment configurations, is much higher than room temperature (RT). The potential of TM-doped GaSb nanosheets in upcoming low-dimensional spintronic and nanoelectronic devices is highlighted by these results.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01119"},"PeriodicalIF":3.9,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144926257","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 and multifunctional properties of elpasolite-type K2XInI6 (X = Li, Na, K and Cs) compounds for photovoltaic applications","authors":"Nawishta Jabeen ,&nbsp;Sumaira Zafar ,&nbsp;Ahmad Hussain ,&nbsp;Fakhra un Nisa ,&nbsp;Aseel Smerat ,&nbsp;Nidhal Ben Khedher","doi":"10.1016/j.cocom.2025.e01128","DOIUrl":"10.1016/j.cocom.2025.e01128","url":null,"abstract":"<div><div>The present research work investigates the optoelectronic, elastic, structural, and mechanical properties of elpasolite-type family related K₂XInI₆ (X = Li, Na, K and Cs) compounds by using GGA (Generalized gradient approximation) and PBE (Perdew-Burke-Ernzerhof) approach. The estimated band gaps of all the compounds are indirect in GGA-PBE approach ranging 0.567–1.634 eV and the calculated band gaps in HSE06 approach are direct in energy ranging of 1.765–2.820 eV, which indicate that they are semiconductors and ideal for energy efficient applications. Thermodynamic properties of the compounds are explored by utilizing density functional perturbation theory (DFPT) approach and powder XRD analysis is performed by using reflex code, the XRD patterns exhibit distinct peaks of varying intensities between 2θ = 5° to 45°. The Debye temperature increases rapidly as the applied temperature (K) increases, entropy, enthalpy and free energy also vary with applied temperature while heat capacity (C_V) rises with temperature reaching the Dulong-Petit limit about 200 K. The optical features include refractive index (2–3), optical conductivity (5 fs⁻¹), absorption coefficient (10⁵cm⁻¹) and dielectric function (5–6) have all shown high values in visible and UV range. The mechanical characteristics support the ductile nature of compounds and indicate that they are ideal for flexible photovoltaic applications. This study gives critical information regarding the compounds, demonstrating that they are appropriate for next-generation solar technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01128"},"PeriodicalIF":3.9,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144997391","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":"In-depth study of the structural, magnetic, electronic and optical properties according to the first principles of the Ag2NdIn","authors":"A. El Galta,&nbsp;R. Masrour","doi":"10.1016/j.cocom.2025.e01129","DOIUrl":"10.1016/j.cocom.2025.e01129","url":null,"abstract":"<div><div>A new rare-earth-based full-Heusler compound, Ag₂NdIn, has been investigated employing the full-potential linearized augmented plane wave (FP-LAPW) approach. The structural properties were examined within the framework of the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization for the exchange–correlation functional. The results show that the compound is structurally stable in the AlCu₂Mn phase (ferromagnetic configuration), with an optimized lattice parameter of a = 7.187 Å. The electronic and magnetic properties were explored utilizing GGA, GGA + U and modified Becke–Johnson (mBJ) potentials, with explicit inclusion of spin–orbit coupling (SOC). The compound exhibits a total magnetic moment of 3.624 μ_B, highlighting strong ferromagnetic behavior. Finally, the optical properties were analyzed, including several energy-dependent parameters such as the energy loss function, refractive index, and other related quantities.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01129"},"PeriodicalIF":3.9,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144932406","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 investigation of the surface defect structure of BN semiconductor materials that produce green hydrogen with high efficiency","authors":"Hung-Lung Chou ,&nbsp;Bo-Sheng Chen","doi":"10.1016/j.cocom.2025.e01127","DOIUrl":"10.1016/j.cocom.2025.e01127","url":null,"abstract":"<div><div>The search for renewable energy sources is a critical issue in today's energy development. Hydrogen, as an emerging and green energy source, can be used for energy storage and power generation due to its high efficiency, environmental friendliness, and versatility. During its utilization, hydrogen (H₂) burns or undergoes conversion in fuel cells to produce electricity, generating only water without greenhouse gas emissions or other pollutants, making it a zero-carbon energy source. However, the environmental benefits of hydrogen depend on its production method. Currently, hydrogen is mainly produced through three methods: grey hydrogen (derived from fossil fuels with high CO₂ emissions), blue hydrogen (which utilizes carbon capture technology to reduce emissions), and the most promising green hydrogen (produced by water electrolysis using renewable energy, achieving zero emissions). Additionally, hydrogen can serve as a long-term energy storage medium, helping to address the intermittency issues of renewable energy sources. Despite its promising prospects, hydrogen energy still faces challenges such as high production costs, insufficient infrastructure, and energy conversion efficiency limitations. Promoting the widespread adoption of green hydrogen requires further cost reduction, expansion of distribution networks, and advancements in technological innovation. In this study, DFT (Density Functional Theory) simulations are used to investigate hydrogen production via water splitting on defective hexagonal boron nitride (h-BN). By analyzing electron density maps and partial density of states (PDOS), the study aims to identify the most favorable defect structures, providing new and promising approaches for hydrogen storage and production.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01127"},"PeriodicalIF":3.9,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144997389","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 and elastic properties of MgO crystals at Earth’s mantle conditions using statistical moment method","authors":"Nguyen Thi Hoa ,&nbsp;Nguyen Quang Hoc ,&nbsp;Duong Dai Phuong ,&nbsp;Le Thu Lam ,&nbsp;Hua Xuan Dat","doi":"10.1016/j.cocom.2025.e01120","DOIUrl":"10.1016/j.cocom.2025.e01120","url":null,"abstract":"<div><div>The thermodynamic and elastic properties of MgO crystals with B1 structure are comprehensively studied by statistical moment method in this manuscript. We derive physically explicit analytical expressions for thermodynamic quantities such as molar volume, isothermal compressibility, thermal expansion coefficient, isochoric and isobaric heat capacities, elastic moduli such as Young’s modulus, bulk compressibility moduli, shear modulus and elastic wave velocities. The <span><math><mi>P</mi></math></span>–<span><math><mi>V</mi></math></span>–<span><math><mi>T</mi></math></span> relationship for MgO crystals calculated by us up to 365 GPa and 3000 K is consistent with previous experimental and theoretical findings. From this, we construct a reliable equation of state as a pressure scale for studying coating materials. We found that the addition of the Morse potential to the Born–Mayer–Higgins (BMH) interaction potential allows for more accurate reproduction of the thermodynamic and elastic properties of B1 structured MgO crystals at Earth’s mantle conditions. Anharmonic effects have a marked influence on the thermodynamic properties of MgO crystals in the temperature region greater than 1000 K. The anharmonic effects of the lattice vibrations increase the fracture resistance and reduce the wave propagation of MgO crystals at Earth’s mantle conditions.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01120"},"PeriodicalIF":3.9,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144917047","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":"Reproducible density functional theory predictions of bandgaps for materials","authors":"Chenxi Lu ,&nbsp;Musen Li ,&nbsp;Michael J. Ford ,&nbsp;Rika Kobayashi ,&nbsp;Roger D. Amos ,&nbsp;Jeffrey R. Reimers","doi":"10.1016/j.cocom.2025.e01122","DOIUrl":"10.1016/j.cocom.2025.e01122","url":null,"abstract":"<div><div>Even though reproducible computational procedures for density-functional-theory (DFT) calculations of molecular properties are well established, the additional complexities for calculations of materials properties present significant current issues. Considering a randomly selected set of 340 3D materials, we demonstrate that standard computational protocols lead to c. a. 20 % occurrences of significant failures during bandgap calculations. The bandgap is a quintessential materials property that underpins the prediction of most other properties. Examined herein are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis-set cutoff energy, and the Brillouin-zone integration. For the pseudopotential and the cutoff energy, optimization of internal computational parameters is performed. For the Brillouin-zone integration, a new computational protocol is developed that chooses grids by minimization of interpolation errors using the second-derivative matrix of the orbital energies. This is shown to provide significant enhancement over established procedures that seek merely to maximize integration-grid densities.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01122"},"PeriodicalIF":3.9,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144987953","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":"Theoretical study on the adsorption characteristics of toxic gases on Rh and Ru-doped two-dimensional GaN","authors":"Zengming Qin ,&nbsp;XuZhou Sun ,&nbsp;ZeJun Xu,&nbsp;HaiBao Li","doi":"10.1016/j.cocom.2025.e01123","DOIUrl":"10.1016/j.cocom.2025.e01123","url":null,"abstract":"<div><div>This investigation employed density functional theory (DFT) calculations to systematically examine the interaction mechanisms between CO, NO₂, H₂S and NH₃ gases and Rh-/Ru-doped GaN monolayers. The study provides a thorough evaluation of multiple adsorption configurations, including analyses of electronic characteristics, work function variations, detection sensitivities, and desorption time constants.The results illustrate that the binding energies of Rh-GaN and Ru-GaN 2D monolayer are −9.325 eV and −10.972 eV, respectively, and they have high stability. The adsorption type of CO and NO₂ on Rh-GaN and Ru-GaN 2D membranes corresponds to chemical adsorption, and the adsorption type of H₂S and NH₃ on Rh-GaN and Ru-GaN 2D monolayer membranes resides in physical adsorption. Moreover, Rh-GaN and Ru-GaN nanomaterials have great potential for the detection of CO and NO₂. This study clarifies the gas sensing ability of Rh-GaN and Ru-GaN monolayers, and provides a theoretical basis for their practical application in the detection of toxic gases.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01123"},"PeriodicalIF":3.9,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144917046","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}