Computational Condensed Matter最新文献

{"title":"Strain-engineered performance enhancement in CsSiBr3 solar cells through DFT and SCAPS-1D simulations","authors":"Safae Tourougui,&nbsp;Mohamed Alla,&nbsp;Hicham El-assib,&nbsp;Mustapha Rouchdi,&nbsp;Boubker Fares","doi":"10.1016/j.cocom.2025.e01166","DOIUrl":"10.1016/j.cocom.2025.e01166","url":null,"abstract":"<div><div>The development of lead-free absorber materials for photovoltaics is crucial to reconcile high performance with environmental sustainability. In this study, we investigate the inorganic perovskite CsSiBr₃ as a promising alternative, employing density functional theory (DFT) and SCAPS-1D simulations to assess the impact of triaxial strain on its structural, electronic, and photovoltaic properties. Our results reveal that the band gap can be tuned from 0.65 eV (−6 % compressive strain) to 1.35 eV (+6 % tensile strain), enabling a transition from a quasi-metallic to a semiconducting regime. Under tensile strain, enhanced optical absorption and carrier collection are observed, indicating improved potential for photovoltaic applications. Device simulations (FTO/TiO₂/CsSiBr₃/MoO₃/Au) show that the widening of the band gap under strain increases the open-circuit voltage (from 0.63 to 1.01 V) and fill factor (from 83.13 % to 87.88 %), while the short-circuit current density undergoes a gradual decline (from 43.57 to 29.18 mA/cm²). Consequently, the power conversion efficiency (PCE) improves from 23.17 % (unstrained) to approximately 26 % under 6 % tensile strain, a value that, although below the Shockley-Queisser limit (∼33 %), demonstrates the effectiveness of strain engineering for optimizing CsSiBr₃. These findings highlight the potential of this material as a stable, environmentally friendly absorber for next-generation solar cells and pave the way for future experimental validation.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01166"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568293","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":"Machine learning-driven materials discovery: Unlocking next-generation functional materials – A review","authors":"Dilshod Nematov ,&nbsp;Mirabbos Hojamberdiev","doi":"10.1016/j.cocom.2025.e01139","DOIUrl":"10.1016/j.cocom.2025.e01139","url":null,"abstract":"<div><div>The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific progress. This review provides a comprehensive overview of smart, machine learning (ML)-driven approaches, emphasizing their role in predicting material properties, discovering novel compounds, and optimizing material structures. Key methodologies in this field include deep learning, graph neural networks, Bayesian optimization, and automated generative models (GANs, VAEs). These approaches enable the autonomous design of materials with tailored functionalities. By leveraging AutoML frameworks (AutoGluon, TPOT, and H2O.ai), researchers can automate the model selection, hyperparameter tuning, and feature engineering, significantly improving the efficiency of materials informatics. Furthermore, the integration of AI-driven robotic laboratories and high-throughput computing has established a fully automated pipeline for rapid synthesis and experimental validation, drastically reducing the time and cost of material discovery. This review highlights real-world applications of automated ML-driven approaches in predicting mechanical, thermal, electrical, and optical properties of materials, demonstrating successful cases in superconductors, catalysts, photovoltaics, and energy storage systems. We also address key challenges, such as data quality, interpretability, and the integration of AutoML with quantum computing, which are essential for future advancements. Ultimately, combining AI with automated experimentation and computational modeling is transforming the way materials are discovered and optimized. This synergy paves the way for new innovations in energy, electronics, and nanotechnology<strong>.</strong></div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01139"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096492","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 the physical properties of double hydrides for hydrogen storage applications","authors":"Munir Hussain ,&nbsp;Sohail Yasin ,&nbsp;Zhu Feichao ,&nbsp;Abu Bakar ,&nbsp;Yu Bin","doi":"10.1016/j.cocom.2025.e01149","DOIUrl":"10.1016/j.cocom.2025.e01149","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This study focuses on the structural, elastic, electronic properties with Fermi surfaces, optical, thermodynamic and hydrogen storage properties of ternary hydrides Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;XH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (X = V, Cr) using density functional theory based calculations. The structural stability is governed by negative formation energies and positive Born-Huang criteria on elastic constants. The lattice constants of Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;VH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, and Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; are 6.8752 (Å) and 6.6316 (Å), respectively. The calculated formation energies are −0.650 eV/atom and −0.538 eV/atom of Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;VH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; respectively. The Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;VH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; has the higher bulk modulus, Young’s modulus and shear modulus as compared with Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; anticipating its greater mechanical strength. The high values of density of states at the Fermi level make the electronic properties interesting. The metallic nature for both materials is confirmed with zero band gap and the three-dimensional representation of the bands cutting the Fermi level known to be the Fermi surfaces. The important optical parameters such as absorption, reflection and dielectric function are studied for Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;VH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CrH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; under the application of incident photonic energies. The impact of the change in pressure and temperature on the thermodynamic parameters of Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;XH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (X = V, Cr) is calculated. The higher gravimetric hydrogen capacity of 7.88 and 7.77% for Li&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;VH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, and Li&lt;spa","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01149"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220596","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 analysis of hydrogen storage and physical behavior of Al, Ga, and In-based Copper hydrides","authors":"R.M. Tanvir ,&nbsp;S. Tanvir ,&nbsp;Md Al-Amin ,&nbsp;A. Rayhan ,&nbsp;S. Mahmud","doi":"10.1016/j.cocom.2025.e01175","DOIUrl":"10.1016/j.cocom.2025.e01175","url":null,"abstract":"<div><div>Hydrogen is a promising clean energy carrier due to its high gravimetric energy density and decarbonization potential. This study investigates the structural, mechanical, electronic, and hydrogen storage properties of XCuH₃ (X = Al, Ga, In) hydrides using first-principles calculations. The optimized lattice constants are 3.50, 3.56, and 3.69 Å, corresponding to hydrogen storage capacities of 3.23, 2.22, and 1.67 wt% for AlCuH₃, GaCuH₃, and InCuH₃, respectively. AlCuH₃ demonstrates superior mechanical strength, thermal stability, and strong interatomic bonding, supported by its highest Debye temperature, bulk, shear, and Young's moduli. In contrast, InCuH₃ exhibits the greatest ductility with high Pugh's ratio, and pronounced elastic anisotropy, while GaCuH₃ shows intermediate properties. Band structure and density of states confirm metallic behavior, whereas Poisson's ratio highlights the ionic bonding contribution. Overall, these insights enhance the understanding of XCuH₃ hydrides, guiding their potential applications in hydrogen storage and energy technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01175"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568290","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":"A comparative density functional theory (DFT) investigation of the structural and opto-electronic properties of Zn-doped CuAlS2 chalcopyrite and (Cu, Al) co-doped ZnS compound using the modified Becke-Johnson (mBJ)","authors":"H. Hedjar ,&nbsp;A. Boukortt","doi":"10.1016/j.cocom.2025.e01151","DOIUrl":"10.1016/j.cocom.2025.e01151","url":null,"abstract":"<div><div>In, this work, we have developed a comparative study of the structural and opto-electronic properties of Zn doped CuAlS₂ chalcopyrite and (Cu, Al) co-doped ZnS compound using the first principles calculation based on density functional theory (DFT) and FP-LAPW method. The exchange and correlation effects are treated by the Perdew– Burke–Ernzerhof generalized gradient approximation (GGA). Additionally, we used the modified Becke-Johnson (mBJ). The structural parameters found to be increase by Zn doping chalcopyrite and decreased by (Cu, Al) co-doping ZnS compound. The calculated band structure, the total and partial densities of states (TDOS and PDOS) show the semiconducting character of all systems with a direct band gap with a noticed decrease in its value by Zn doping CuAlS₂ and (Cu, Al) co-doping ZnS. The optical properties such as the real and imaginary parts of the dielectric function and the absorption coefficient, the refractive index, the extinction coefficient and the optical conductivity are calculated and presented. The calculated optical properties found to be more interesting in the visible region. The presence of Cu, Al and Zn together may enhance the optical properties in the IR region. This comparative analysis is a significant advancement over previous standalone studies. As far as we are aware, no theorical publications have been written about the electronic and optical properties of Cu, Al co-doped ZnS compound using GGA and GGA + mBJ.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01151"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220597","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":"2025-12-01","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}

{"title":"Unraveling low-temperature optoelectronic and thermoelectric excellence in cation-ordered Zn3WN4","authors":"Aryan Vats,&nbsp;R.D. Eithiraj","doi":"10.1016/j.cocom.2025.e01156","DOIUrl":"10.1016/j.cocom.2025.e01156","url":null,"abstract":"<div><div>To investigate the potential applications and offer theoretical insights into the Zn₃WN₄ ternary nitride, <em>ab-initio</em> calculations employing density functional theory (DFT) were performed. The structural, stability, electronic, and optical properties were systematically investigated using the YS-PBE0 approximation within the WIEN2k computational framework. Zn₃WN₄ adopts a wurtzite-derived orthorhombic crystal structure, classified under space group <em>Pmn</em>2₁ (No. 31). The energy band dispersion and state density distribution analysis demonstrate that Zn₃WN₄ exhibits substantial direct bandgap of 3.36 eV, confirming its semiconducting nature. The investigation of optical properties, particularly the absorption coefficient and direct bandgap nature, underscores the material's suitability for next generation optoelectronic implementations. An analysis of optical characteristics was carried out over the energy interval spanning 0–13.56 eV. Furthermore, calculations of the effective mass, exciton Bohr radius, and binding energy revealed that Zn₃WN₄ exhibits a low exciton binding energy, consistent with the Mott-Wannier excitonic. It is noteworthy that at 300 K, the computed ZT reaches a value of 0.74 and at low temperature 50 K significant high ZT value of 1.28, indicating promising potential for thermoelectric applications. This extensive theoretical investigation offers meaningful guidance for experimental studies, as it represents the first in-depth exploration of the material's diverse physical properties.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01156"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324451","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-based investigation on novel lead-free inorganic cubic halide double perovskite Cs2LiInX6 (X = Br and I) for energy harvesting device applications","authors":"G. Ajay ,&nbsp;V. Ashwin ,&nbsp;M. Mohamed Sheik Sirajuddeen","doi":"10.1016/j.cocom.2025.e01155","DOIUrl":"10.1016/j.cocom.2025.e01155","url":null,"abstract":"<div><div>Lead-free cubic inorganic halide double perovskites are a promising class of materials for photovoltaics and optoelectronics device applications due to their tunable band gaps and good light absorption properties. In this work, we present a theoretical analysis of the structural, electronic, elastic, and optical properties of lead-free cubic halide double perovskite Cs₂LiInX₆ (X = Br and I) using Density Functional Theory (DFT). The structural stability of the compounds is evaluated from Goldschmidt's tolerance, and the thermodynamic stability is assessed using formation, cohesive, and decomposition energies. Band gaps are found to be direct from the band structure plots using PBE-GGA, TB-mBJ, and TB-mBJ + SOC approximations with values 1.54, 2.82, and 2.72 for Cs₂LiInBr₆ and 0.42, 1.26, and 1.08 for Cs₂LiInI₆. The effective masses and DOS were also calculated, and the dynamic stability of the compounds was assessed using the phonon dispersion curve plots. The mechanical parameters are calculated as Cs₂LiInBr₆ exhibits ductility, while Cs₂LiInI₆ shows brittleness. Thermal parameters, such as the Debye and melting temperatures, are also calculated. Optical properties reveal good absorption in the visible and the UV regions in the order of 10⁵ cm⁻¹, which signifies their application as photo absorbers in tandem solar cells and as UV-related optoelectronic devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01155"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324455","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":"2025-12-01","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":"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":"2025-12-01","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}