Computational Condensed Matter最新文献

{"title":"Understanding the mutual influence of magnetism, elasticity, bonding, and weak interactions in FeCo4Sb12: A DFT+U, QTAIM, and NCI approach","authors":"M. Ammari,&nbsp;H. Bouafia,&nbsp;B. Sahli,&nbsp;H. Moussa,&nbsp;B. Djebour","doi":"10.1016/j.cocom.2025.e01143","DOIUrl":"10.1016/j.cocom.2025.e01143","url":null,"abstract":"<div><div>Despite the importance and particularity of filled-skutterudites with two transition metals, this field remains open for further investigation and many materials of this family remain still unexplored. In this work, several physical properties of FeCo₄Sb₁₂ have been studied for the first time. We have studied the electronic, magnetic, elastic properties and we have analyzed the different types of bonds and weak interactions and we have underlined, for each property, its link with the others. The obtained value of the lattice parameter a₀ using GGA-PBEsol is very close to the experimental one. The elastic study showed that FeCo₄Sb₁₂ is mechanically stable and the directional analysis of Young's modulus showed that it is elastically anisotropic. The magnetic and electronic study using GGA + U + SOC shows that FeCo₄Sb₁₂ has a nearly half-metallic behavior with a weak correlation between the electrons of d-subshells of Fe and Co, which can be explained by their strong delocalization. The study of bonding and non-covalent interactions, using QTAIM and NCI analyses, confirms this delocalization and shows that there are only three types of bonds: Fe-Sb, Co-Sb and Sb-Sb. The NCI analysis shows the absence of weak attractive interactions (vdW-type) but a presence of strong and weak repulsive ones.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01143"},"PeriodicalIF":3.9,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096491","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":"2025-09-16","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":"In silico investigation of Rb2SiX6 (X=Cl, Br, and I) perovskite for photovoltaic applications","authors":"Chhabi Kumar Shrestha ,&nbsp;Krishna Raj Adhikari ,&nbsp;Kapil Adhikari","doi":"10.1016/j.cocom.2025.e01141","DOIUrl":"10.1016/j.cocom.2025.e01141","url":null,"abstract":"<div><div>In this work, lead-free double perovskite Rb₂SiX₆ (X = Cl, Br, and I) is thoroughly examined and analyzed employing the density functional theory (DFT) approach. The computed values of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gap for such compounds are in the range of (2.11–3.96) eV. The highest value of the energy gap is observed for Rb₂SiCl₆ with values of 3.96 and 3.41 eV, and the lowest values are observed for Rb₂SiI₆ with values of 2.11 and 2.46 eV using B3LYP and M06 methods, respectively. The chemical reactivity descriptors, including molecular hardness and softness, are also studied. The highest value of optical electronegativity is observed for Rb₂SiCl₆ with values of 1.06 and 0.91 using B3LYP and M06 methods, respectively. The optical properties are also computed employing different techniques. Rb₂SiI₆ has the highest value of refractive index and dielectric constant. From the molecular electrostatic potential (MEP), the studied compounds are electrically neutral and have a symmetric charge distribution. Due to the high values of dielectric constant and refractive index, the double perovskite Rb₂SiX₆ has the potential for optoelectronic and solar cell applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01141"},"PeriodicalIF":3.9,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096490","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 structural, electronic and mechanical behaviour of TiZrNbVMo series refractory high-entropy alloys","authors":"Ishfaq Ahmed ,&nbsp;Waqas Akhtar ,&nbsp;Shanza Mubashir ,&nbsp;Inzamam ul Haq ,&nbsp;Kiran Riaz ,&nbsp;Liu Yong ,&nbsp;Qu Nan ,&nbsp;Zhu Jingchuan","doi":"10.1016/j.cocom.2025.e01140","DOIUrl":"10.1016/j.cocom.2025.e01140","url":null,"abstract":"<div><div>Refractory high-entropy alloys (RHEAs) comprising Ti, Zr, Nb, V, and Mo hold great promise for high-temperature and structural applications due to their tunable mechanical properties. In this study, first-principles calculations using the virtual crystal approximation (VCA) were employed to systematically investigate the structural and mechanical behavior of TiZrNbVMo alloys with varying elemental concentrations. The calculated lattice constants ranged from 3.15 to 3.29 Å, decreasing in Nb- and Mo-rich compositions and increasing with higher Ti and Zr content. Theoretical density varied from 6.55 to 8.37 g/cm³. All compositions met mechanical stability criteria. The highest elastic constant (C11 ≈ 450 GPa) and young's modulus (∼322 GPa) were observed in the Ti0.5 composition, indicating superior stiffness. Mo- and Nb-rich alloys exhibited lower C11 (∼165–222 GPa) and E (∼96–102 GPa), but maintained stability. Bulk and shear moduli followed similar patterns. Poisson's ratio exceeded 0.34 and B/G ratios were above 2.0, confirming good ductility. Hardness ranged from ∼5 to ∼29 GPa, with peak values in Ti-rich alloys. These results highlight the strong composition–property relationships in TiZrNbVMo RHEAs, enabling predictive design of high-strength, ductile alloys. This study offers rare insight into compositional tuning via VCA for the development of next-generation structural materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01140"},"PeriodicalIF":3.9,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational study of Electronic Structure, optical and thermoelectric properties of Cu2-xAgxCdSnSe4(x=0, 0.5, 1, 1.5, 2) Quaternary Chalcogenides","authors":"R. Aram Senthil Srinivasan ,&nbsp;R. Meenakshi ,&nbsp;A. Amudhavalli ,&nbsp;R. Rajeswara Palanichamy ,&nbsp;K. Iyakutti ,&nbsp;Y. Kawazoe","doi":"10.1016/j.cocom.2025.e01138","DOIUrl":"10.1016/j.cocom.2025.e01138","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the structural, electronic, and optical properties of quaternary chalcogenides Cu_2-xAg_xCdSnSe₄ (x = 0, 0.5, 1, 1.5, 2), considering both kesterite (KS) and stannite (ST) crystal phases. To ensure robust theoretical modelling, a combination of exchange-correlation functional was utilized, including, the Tran–Blaha modified Becke–Johnson (TB-mBJ), and Hubbard U corrections to account for strong electron correlation effects. The electronic structure analysis reveals direct band gaps at the Γ-point ranging from 0.947 to 1.548 eV. Density of states (DOS) calculations indicate that the valence band maximum (VBM) is primarily composed of Cu/Ag <em>d</em>-states and Se <em>p</em>-states and the conduction band minimum (CBM) is dominated by Sn <em>s</em>-states and Se <em>p</em>-states. Optical properties, including the complex dielectric function, refractive index, reflectivity, extinction coefficient, and absorption spectra, were systematically evaluated. The high absorption coefficients highlight strong light-harvesting potential in the visible region, reinforcing the suitability of these materials for solar energy conversion. Additionally, thermoelectric transport properties were analyzed using the BoltzTraP code, yielding key parameters such as electrical conductivity, Seebeck coefficient, and electronic thermal conductivity. These findings contribute valuable insights into the tunability of electronic and thermal transport properties via Ag substitution, offering guidance for the design of multifunctional materials in hybrid photovoltaic/thermoelectric (PV/TE) systems. This work lays the groundwork for future studies in band gap engineering, defect tolerance, and device optimization for solar energy applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01138"},"PeriodicalIF":3.9,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060613","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":"Hydrogen storage potential and physical properties of XSiH3 (X = Bi, Ga) Perovskite hydrides: A first-principles study","authors":"Aya Chelh,&nbsp;Boutaina Akenoun,&nbsp;Smahane Dahbi,&nbsp;Ihssan Chakkour,&nbsp;Hasnae Ouichou,&nbsp;Najim Tahiri,&nbsp;Hamid Ez-Zahraouy","doi":"10.1016/j.cocom.2025.e01133","DOIUrl":"10.1016/j.cocom.2025.e01133","url":null,"abstract":"<div><div>In this study, we present a comprehensive first-principles investigation of the structural, electronic, optical, thermodynamic, and hydrogen storage properties of cubic perovskite-type hydrides XSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (X = Bi, Ga) within density functional theory using the full-potential linearized augmented plane wave method, as implemented in WIEN2k. Our structural optimization confirms that both BiSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> crystallize in a stable cubic structure (space group Pm<span><math><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover></math></span>m). Electronic band structure and density of states calculations confirm the metallic nature of both compounds, with the intersection of the valence and conduction bands at the Fermi level. Optical calculations reveal strong absorption in the visible and ultraviolet spectral regions, with GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> exhibiting strong plasmonic behavior. Thermodynamic calculations using the quasi-harmonic Debye model confirm their thermal robustness under varying pressures, with GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> showing higher entropy and Debye temperature values. Furthermore, hydrogen storage calculations confirm that GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> has a higher gravimetric capacity (3.00 wt%) compared to BiSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (1.26 wt%) and releases hydrogen at a moderately elevated temperature, suggesting its greater suitability for hydrogen storage. However, decomposition energy calculations indicate that partial structural degradation may occur during hydrogen desorption, potentially limiting the reversibility of hydrogen uptake. Additionally, ab initio molecular dynamics simulations demonstrate that both BiSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and GaSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> maintain their structural integrity with only minor thermal fluctuations in total energy, further confirming their dynamical stability. This theoretical analysis provides predictive insight into the multifunctionality of XSiH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> hydrides, which may guide future experimental efforts in energy and optoelectronic device applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01133"},"PeriodicalIF":3.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096143","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 exploration of multi-functional K2RbInX6 (X = Cl, Br) halide perovskites for optoelectronic and thermoelectric applications","authors":"Fozia Aslam ,&nbsp;Ammad Ul Islam ,&nbsp;Salamat Ullah Khan Niazi ,&nbsp;Afaf Khadr Alqorashi ,&nbsp;Gamil A.A.M. Al-Hazmi ,&nbsp;Mahvish Shaheen ,&nbsp;Sanam Saleem ,&nbsp;Syed Muhammad Kazim Abbas Naqvi","doi":"10.1016/j.cocom.2025.e01134","DOIUrl":"10.1016/j.cocom.2025.e01134","url":null,"abstract":"<div><div>Lead-free halide double perovskites (HDPs) have emerged as promising alternatives to toxic lead-based materials for energy conversion technologies. However, correlating their intrinsic optoelectronic and thermoelectric (TE) properties with structural stability remains a challenge. In this work, the structural, elastic, electronic, optical, and TE behavior of K₂RbInX₆ (X = Cl, Br) perovskites is systematically examined using first-principles calculations. The results confirm cubic symmetry and thermodynamic stability, with favorable tolerance factors and negative formation energy values. Importantly, the direct bandgap (E_g) nature (3.49 eV for Cl and 2.51 eV for Br) combined with strong UV–visible absorption and low reflectivity supports their applicability in photonic devices. The elastic moduli indicate moderate anisotropy and ductile mechanical behavior, while transport simulations reveal high Seebeck coefficients (S) and low thermal conductivities, contributing to significant ZT values of ∼0.77 at 150 K. These features suggest efficient phonon suppression and improved carrier transport. The insights into structure property relationships in K₂RbInX₆ provide a strategic framework for the rational design of multifunctional perovskite materials with enhanced performance in both optoelectronic and TE devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01134"},"PeriodicalIF":3.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096489","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":"Density functional theory investigation of the metallic-to-semiconductor transition in MoO2 polymorphs","authors":"Adilmo F. Lima","doi":"10.1016/j.cocom.2025.e01137","DOIUrl":"10.1016/j.cocom.2025.e01137","url":null,"abstract":"<div><div>Molybdenum dioxide (MoO₂) has attracted increasing interest due to its potential applications in catalysis, energy storage, and electronic devices. Several theoretical polymorphs have been predicted for this material, but their fundamental properties remain underexplored. In this work, we present a comprehensive density functional theory (DFT) investigation of the structural, magnetic, electronic, and optical properties of three MoO₂ polymorphs (monoclinic (<em>P2</em>_<em>1</em><em>/c),</em> tetragonal (<em>P4</em>_<em>2</em><em>/mnm</em>), and hexagonal (<em>P6</em>_<em>3</em><em>/mmc</em>)) with particular emphasis on the paramagnetic-to-antiferromagnetic and metallic-to-semiconductor transitions. The DFT calculations were conducted using different approximations for the exchange-correlation functional. The spin-polarized calculations indicate that all three phases are non-magnetic. Band structure analyses reveal that while the monoclinic and tetragonal phases remain metallic, the hexagonal polymorph exhibits an indirect band gap of 0.635 eV, indicating a metallic-to-semiconductor transition driven by local structural ordering of the Mo 4d states. The calculated linear optical properties further support these findings, which confirms the reliability of our theoretical approach. Overall, these results provide valuable insights that can guide future investigations of phase transitions in MoO₂ and their potential impact on practical applications in advanced technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01137"},"PeriodicalIF":3.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049170","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 of the structural, electronic and optical properties of co-doped and tri (C, N, Ni) - doped TiO2 for photoelectrochemical applications","authors":"Ihtesham Ullah ,&nbsp;Sultan Alomairy ,&nbsp;Thamer Alomayri ,&nbsp;Ahmad M. Hakamy ,&nbsp;Matiullah Khan","doi":"10.1016/j.cocom.2025.e01136","DOIUrl":"10.1016/j.cocom.2025.e01136","url":null,"abstract":"<div><div>Titanium dioxide (TiO₂) is efficient in environmental remediation and renewable energy due to its chemical and optical stability. However, its wide bandgap (3.2 eV) is not suitable for absorbing major part of the solar spectrum. Doping with suitable elements can reduce the bandgap and enhance the n-type conductivity. This study explores the impact of substitutional point defect on the TiO₂ photoelectrochemical properties using density functional theory. Different co-doped and tri-doped models significantly reduced the intrinsic band gap of TiO₂. The calculated band gaps are: N, Ni co-doped TiO₂ = 1.81 eV; C, Ni co-doped TiO₂ = 1.42 eV; C, N co-doped TiO₂ = 1.16 eV; and (C, N, Ni) tri-doped TiO₂ = 1.25 eV. The tri-doped system showed the highest conductivity, greater light absorption, and a strong dielectric response, confirming its enhanced interaction with the visible light. The density of states analysis revealed that dopant states successfully changed the band structure making it favorable conditions for photoelectrochemical applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01136"},"PeriodicalIF":3.9,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060614","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":"Examining optical, elastic, electronic, and structural properties of NaZrX3 (X = Cl and F) perovskite compounds: DFT study","authors":"Izzat Khan ,&nbsp;Amir Ullah ,&nbsp;Wafa Mohammed Almalki ,&nbsp;M.D. Alshahrani ,&nbsp;Salma Alshehri ,&nbsp;Vineet Tirth ,&nbsp;Nasir Rahman ,&nbsp;Mudasser Husain ,&nbsp;Mohammad Sohail ,&nbsp;Mubashir Hussain ,&nbsp;Muhammad Yaqoob Khan","doi":"10.1016/j.cocom.2025.e01135","DOIUrl":"10.1016/j.cocom.2025.e01135","url":null,"abstract":"<div><div>This study explores the structural, elastic, electronic, and optical properties of NaZrX₃ (X = Cl and F) perovskite compounds using density functional theory (DFT) with the TB-mBJ approximation. Both compounds crystallize in a cubic lattice (space group Pm3̅m) and fulfill the Born stability criteria, with elastic constants confirming their ductile nature (B/G &gt; 1.75) and anisotropic elastic response (A ≠ 1). The absence of imaginary frequencies in the phonon dispersion curves confirms the thermodynamic stability of both materials. Electronic structure analysis reveals metallic behavior arising from the overlap of valence and conduction bands. In both NaZrF₃ and NaZrCl₃, the metallic character is dominated by Zr d-orbitals, while spin–orbit coupling slightly modifies the band dispersion without opening a bandgap. Optical properties, evaluated over 1–10 eV, show high conductivity, significant absorption, and strong reflectivity in the low-energy range, indicating potential for ultraviolet and optoelectronic applications. The substitution of Cl with F enhances the bulk modulus, increases the pressure derivative, reduces the lattice constant, and lowers the ground-state energy. These findings establish NaZrX₃ as promising materials for next-generation electronic and optical devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01135"},"PeriodicalIF":3.9,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049171","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}