We present a comprehensive first-principles study of the structural, electronic, and mechanical properties of rotationally aligned WSe/MoS van der Waals heterobilayers. By determining the geometries of the three stable stacking registries (AA, AB, and AB) within the Moiré superlattice, we establish their near-degenerate formation energies while providing a foundational structural model for interpreting atomic-scale microscopy. The heterobilayers exhibit a pronounced type-II band alignment with layer-hybridized, direct band gaps tunable between 0.33 and 0.45 eV by stacking order, alongside enhanced spin–orbit splitting (562–600 meV) and reduced hole effective masses. The heterobilayers exhibit a substantial enhancement in stiffness, with their in-plane elastic moduli approximately 1.8–1.9 times greater than those of the individual monolayers. A key finding is the contrasting dependence on stacking order: the in-plane properties are stacking-independent, with variations of less than 2% among configurations, whereas the out-of-plane bending modulus is stacking-dependent, varying by up to 12.7% between the AA and AB stackings. The calculated ratios confirm the ductile nature of these bilayers. Our comprehensive analysis establishes a robust mechanical characterization of WSe/MoS heterostructures, essential for their integration in flexible electronic and optoelectronic devices.
{"title":"Electronic structure and elastic response of WSe2/MoS2 van der Waals heterostructures: Effects of stacking","authors":"Widad Louafi , Maurits W. Haverkort , Karim Rezouali , Imad Belabbas , Samir Lounis","doi":"10.1016/j.commatsci.2026.114485","DOIUrl":"10.1016/j.commatsci.2026.114485","url":null,"abstract":"<div><div>We present a comprehensive first-principles study of the structural, electronic, and mechanical properties of rotationally aligned WSe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> van der Waals heterobilayers. By determining the geometries of the three stable stacking registries (AA, AB<span><math><msub><mrow></mrow><mrow><mtext>W</mtext></mrow></msub></math></span>, and AB<span><math><msub><mrow></mrow><mrow><mtext>Se</mtext></mrow></msub></math></span>) within the Moiré superlattice, we establish their near-degenerate formation energies while providing a foundational structural model for interpreting atomic-scale microscopy. The heterobilayers exhibit a pronounced type-II band alignment with layer-hybridized, direct band gaps tunable between 0.33 and 0.45 eV by stacking order, alongside enhanced spin–orbit splitting (562–600 meV) and reduced hole effective masses. The heterobilayers exhibit a substantial enhancement in stiffness, with their in-plane elastic moduli approximately 1.8–1.9 times greater than those of the individual monolayers. A key finding is the contrasting dependence on stacking order: the in-plane properties are stacking-independent, with variations of less than 2% among configurations, whereas the out-of-plane bending modulus is stacking-dependent, varying by up to <span><math><mo>∼</mo></math></span> 12.7% between the AA and AB<span><math><msub><mrow></mrow><mrow><mtext>Se</mtext></mrow></msub></math></span> stackings. The calculated <span><math><mrow><msup><mrow><mi>γ</mi></mrow><mrow><mtext>2D</mtext></mrow></msup><mo>/</mo><mi>G</mi></mrow></math></span> ratios confirm the ductile nature of these bilayers. Our comprehensive analysis establishes a robust mechanical characterization of WSe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> heterostructures, essential for their integration in flexible electronic and optoelectronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114485"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We use first-principles calculations to investigate the synergistic effects of cerium (Ce) substitution on Hf sites (CeHf) and oxygen vacancies (VO) on the structural stability, electronic structure, and ferroelectric properties of polymorphic HfO2. The larger ionic radius of Ce4+/Ce3+ drives lattice expansion and distortion, which reduces the energy offset between the orthorhombic (O) and monoclinic (M) phases, thereby stabilizing the polar O-phase. The presence of CeHf has been shown to reduce the formation energy of oxygen vacancies, promoting the formation of complex defects (CeHf–VO) with three-coordinated vacancies. Electronic-structure analysis reveals defect states with Ce-4f/O-2p/Hf-5d hybridization; their formation reduces the energy gap between the valence-band maximum and conduction-band minimum, thereby facilitating electron excitation. In terms of ferroelectric properties, while CeHf slightly decreases the spontaneous polarization (PS), the CeHf–VO complex partially restores PS and lowers the polarization-switching barrier from 2.70 eV in pristine HfO2 to 2.42 eV, a larger reduction than for either defect alone. These results identify a microscopic mechanism by which coupled point defects both stabilize the orthorhombic phase and ease polarization switching, providing guidance for defect-engineered ferroelectric HfO2.
{"title":"First-principles study of synergistic CeHf–VO complex defects on phase stability and ferroelectric polarization in HfO2","authors":"Min Huang , Yan-Ping Jiang , Zhi-Liang Tong , Xin-Gui Tang , Zhen-Hua Tang , Xiao-Bin Guo , Wen-Hua Li , Yi-Chun Zhou","doi":"10.1016/j.commatsci.2026.114487","DOIUrl":"10.1016/j.commatsci.2026.114487","url":null,"abstract":"<div><div>We use first-principles calculations to investigate the synergistic effects of cerium (Ce) substitution on Hf sites (Ce<sub>Hf</sub>) and oxygen vacancies (V<sub>O</sub>) on the structural stability, electronic structure, and ferroelectric properties of polymorphic HfO<sub>2</sub>. The larger ionic radius of Ce<sup>4+</sup>/Ce<sup>3+</sup> drives lattice expansion and distortion, which reduces the energy offset between the orthorhombic (O) and monoclinic (M) phases, thereby stabilizing the polar O-phase. The presence of Ce<sub>Hf</sub> has been shown to reduce the formation energy of oxygen vacancies, promoting the formation of complex defects (Ce<sub>Hf</sub>–V<sub>O</sub>) with three-coordinated vacancies. Electronic-structure analysis reveals defect states with Ce-4f/O-2p/Hf-5d hybridization; their formation reduces the energy gap between the valence-band maximum and conduction-band minimum, thereby facilitating electron excitation. In terms of ferroelectric properties, while Ce<sub>Hf</sub> slightly decreases the spontaneous polarization (P<sub>S</sub>), the Ce<sub>Hf</sub>–V<sub>O</sub> complex partially restores P<sub>S</sub> and lowers the polarization-switching barrier from 2.70 eV in pristine HfO<sub>2</sub> to 2.42 eV, a larger reduction than for either defect alone. These results identify a microscopic mechanism by which coupled point defects both stabilize the orthorhombic phase and ease polarization switching, providing guidance for defect-engineered ferroelectric HfO<sub>2</sub>.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114487"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-07DOI: 10.1016/j.commatsci.2025.114462
Adrien R. Cassagne , Dimitris C. Lagoudas , Jean-Briac le Graverend
Plasticity introduced by pre-straining in thermo-mechanical processes, like cold working, can result in significant changes in the transformation temperatures (TTs) of High-temperature shape memory alloys (HTSMAs). Modeling the shifts of the transformation temperatures is then a crucial stake for potential industrial applications. A continuum thermodynamics approach is proposed to model the shifts due to plasticity. The proposed model, derived from previous studies, estimates the new transformation temperatures of a HTSMA depending on the magnitude of accumulated plastic deformation. A backstress and plastic hardening energy terms are introduced within the expression of the Gibbs energy. These terms are directly expressed as a function of the accumulated plastic deformation. The model is calibrated using experimental data obtained with Differential Scanning Calorimetry (DSC) after compression of samples at room temperature. Assumptions are made regarding the volume fraction of retained martensite following deformation. An optimization of the hardening parameters is achieved to match experimental results. The developed model is able to describe the trends and shifts of TTs in the explored range of plastic deformations. This supports the fact that dissipative internal energies can explain the shifts of the transformation temperatures in severely deformed HTSMAs.
{"title":"Thermodynamic Modeling of plasticity-driven shifts in transformation temperatures of high-temperature shape memory alloys","authors":"Adrien R. Cassagne , Dimitris C. Lagoudas , Jean-Briac le Graverend","doi":"10.1016/j.commatsci.2025.114462","DOIUrl":"10.1016/j.commatsci.2025.114462","url":null,"abstract":"<div><div>Plasticity introduced by pre-straining in thermo-mechanical processes, like cold working, can result in significant changes in the transformation temperatures (TTs) of High-temperature shape memory alloys (HTSMAs). Modeling the shifts of the transformation temperatures is then a crucial stake for potential industrial applications. A continuum thermodynamics approach is proposed to model the shifts due to plasticity. The proposed model, derived from previous studies, estimates the new transformation temperatures of a HTSMA depending on the magnitude of accumulated plastic deformation. A backstress and plastic hardening energy terms are introduced within the expression of the Gibbs energy. These terms are directly expressed as a function of the accumulated plastic deformation. The model is calibrated using experimental data obtained with Differential Scanning Calorimetry (DSC) after compression of samples at room temperature. Assumptions are made regarding the volume fraction of retained martensite following deformation. An optimization of the hardening parameters is achieved to match experimental results. The developed model is able to describe the trends and shifts of TTs in the explored range of plastic deformations. This supports the fact that dissipative internal energies can explain the shifts of the transformation temperatures in severely deformed HTSMAs.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114462"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-02DOI: 10.1016/j.commatsci.2025.114472
Sammed Patil, Praveenkumar Sappidi
Understanding molecular interactions between ionic liquids (ILs) and charged polymer are essential for optimizing their performance in advanced applications like fuel cells, and separation processes. This paper performs molecular dynamics simulation to understand the structure, dynamics and thermodynamics of homo polymers of cationic poly (benzimidazolium) (CT) and anionic poly (benzimidazolide) (AN) and copolymers of benzimidazolium and benzimidazolide immersed ILs. We consider a common cation 1-ethyl-3-methylimidazolium [EMIM] and four anions: nitrate [NO₃], tetrafluoroborate [BF₄], hexafluorophosphate [PF₆], and bis(trifluoromethane)sulfonimide [BIS]. An increase in charge density of the polymer led to larger values of the radius of gyration (Rg). Self-Diffusivity calculations showed that reduced ion mobility, while reduced density gradient (RDG) analysis show a shift from h-bonding interactions at lower charge density to van der Waals interactions at higher charge density. The results highlight how polymer charge density, anion size influences molecular interactions as well as structural transitions, for the design of Ionenes.
{"title":"Influence of anions of imidazolium based ionic liquids on the molecular properties of poly(benzimidazolium – co – benzimidazolide) ionene’s","authors":"Sammed Patil, Praveenkumar Sappidi","doi":"10.1016/j.commatsci.2025.114472","DOIUrl":"10.1016/j.commatsci.2025.114472","url":null,"abstract":"<div><div>Understanding molecular interactions between ionic liquids (ILs) and charged polymer are essential for optimizing their performance in advanced applications like fuel cells, and separation processes. This paper performs molecular dynamics simulation to understand the structure, dynamics and thermodynamics of homo polymers of cationic poly (benzimidazolium) (CT) and anionic poly (benzimidazolide) (AN) and copolymers of benzimidazolium and benzimidazolide immersed ILs. We consider a common cation 1-ethyl-3-methylimidazolium [EMIM] and four anions: nitrate [NO₃], tetrafluoroborate [BF₄], hexafluorophosphate [PF₆], and bis(trifluoromethane)sulfonimide [BIS]. An increase in charge density of the polymer led to larger values of the radius of gyration (<em>R</em><sub><em>g</em></sub>). Self-Diffusivity calculations showed that reduced ion mobility, while reduced density gradient (RDG) analysis show a shift from h-bonding interactions at lower charge density to van der Waals interactions at higher charge density. The results highlight how polymer charge density, anion size influences molecular interactions as well as structural transitions, for the design of Ionenes.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114472"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145876948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-04DOI: 10.1016/j.commatsci.2026.114483
Vladimir P. Zhdanov
The studies of multi-component high-entropy metallic alloy nanoparticles (HEMANPs) are now in the formative period. To extend the corresponding basis, I analyse HEMANPs containing typical catalytic metals. Scrutinizing some relevant DFT and experimental data, I show that in this case the surface composition is determined primarily by the surface energy which can be expressed via one quarter of the metal sublimation energies whereas the details of the metal–metal interactions inside HEMANPs are less important and often can be ignored. With this validation, I propose an exactly solvable analytical statistical model allowing one to easily identify general trends in the difference of the compositions inside and at the surface of such NPs. The metals with relatively low sublimation energy are predicted to dominate at the surface. For example, this conclusion is illustrated focusing on HEMANPs composed of seven metals, Ag, Au, Cu, Pd, Pt, Rh, and Ru. The role of temperature and NP size is shown in detail in this context for various fractions of these metals.
{"title":"Surface composition of high-entropy metallic alloy nanoparticles","authors":"Vladimir P. Zhdanov","doi":"10.1016/j.commatsci.2026.114483","DOIUrl":"10.1016/j.commatsci.2026.114483","url":null,"abstract":"<div><div>The studies of multi-component high-entropy metallic alloy nanoparticles (HEMANPs) are now in the formative period. To extend the corresponding basis, I analyse HEMANPs containing typical catalytic metals. Scrutinizing some relevant DFT and experimental data, I show that in this case the surface composition is determined primarily by the surface energy which can be expressed via one quarter of the metal sublimation energies whereas the details of the metal–metal interactions inside HEMANPs are less important and often can be ignored. With this validation, I propose an exactly solvable analytical statistical model allowing one to easily identify general trends in the difference of the compositions inside and at the surface of such NPs. The metals with relatively low sublimation energy are predicted to dominate at the surface. For example, this conclusion is illustrated focusing on HEMANPs composed of seven metals, Ag, Au, Cu, Pd, Pt, Rh, and Ru. The role of temperature and NP size is shown in detail in this context for various fractions of these metals.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114483"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-10DOI: 10.1016/j.commatsci.2026.114482
Eduardo O. Gomes , Ionut Tranca , Frederik Tielens , Monica Calatayud
This work presents an in-depth density functional theory (DFT) study aimed at elucidating the Raman vibrational patterns of P–O–P bonds in oligomeric structures of sodium metaphosphate (NaPO₃)n structures. To investigate their vibrational behavior, DFT methods were employed on three oligomeric crystal structures: monoclinic, triclinic, and orthorhombic, as well as a non-periodic cyclic structure. Vibrational frequencies, computed using several exchange-correlation functionals and basis sets, were compared with the available Raman spectra in the literature, showing good agreement. The normal modes were analyzed, and the role of external conditions (laser, temperature, and pressure) was computed and discussed. The PBE0 functional combined with the DZVP provided the best geometry, while the TZVP basis set provided the best overall agreement with the experimental vibrational results, accurately capturing the majority of key vibrational peaks, including the critical P–O–P bond stretching modes. These findings clarify the origin and characteristics of vibrational modes in (NaPO₃)n structures and the role of external factors common in the search for complex phosphate materials.
{"title":"Exploring the vibrational Raman modes of P–O–P bonds in oligomeric sodium metaphosphates: a comprehensive DFT study","authors":"Eduardo O. Gomes , Ionut Tranca , Frederik Tielens , Monica Calatayud","doi":"10.1016/j.commatsci.2026.114482","DOIUrl":"10.1016/j.commatsci.2026.114482","url":null,"abstract":"<div><div>This work presents an in-depth density functional theory (DFT) study aimed at elucidating the Raman vibrational patterns of P–O–P bonds in oligomeric structures of sodium metaphosphate (NaPO₃)<sub><em>n</em></sub> structures. To investigate their vibrational behavior, DFT methods were employed on three oligomeric crystal structures: monoclinic, triclinic, and orthorhombic, as well as a non-periodic cyclic structure. Vibrational frequencies, computed using several exchange-correlation functionals and basis sets, were compared with the available Raman spectra in the literature, showing good agreement. The normal modes were analyzed, and the role of external conditions (laser, temperature, and pressure) was computed and discussed. The PBE0 functional combined with the DZVP provided the best geometry, while the TZVP basis set provided the best overall agreement with the experimental vibrational results, accurately capturing the majority of key vibrational peaks, including the critical P–O–P bond stretching modes. These findings clarify the origin and characteristics of vibrational modes in (NaPO₃)<sub><em>n</em></sub> structures and the role of external factors common in the search for complex phosphate materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114482"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-03DOI: 10.1016/j.commatsci.2025.114479
Francenildo Baia Reis , Elder A.V. Mota , Eudes Eterno Fileti , Carlos A.B. da Silva Jr. , Jordan Del Nero
Using first-principles calculations based on Density Functional Theory (DFT), we investigated the electronic properties and energetic stability of five nanoribbons designed from OPG-Z, a 2D carbon allotrope with 5 and 8 atom rings (Octarings = O, Pentarings = P, and Graphene = G, hence OPG) with a (Z) path for the pentarings. We specifically considered the effect of the edge configuration on the proposed nanoribbons. DFT, coupled with Non-Equilibrium Green’s Functions (NEGF), was used to study the electronic transport properties of the molecular devices designed from the optimized nanoribbon unit cells that exhibited zero or a very tiny bandgap. The results indicated that the five nanoribbons investigated are energetically and thermodynamically stable, with stability favored by the presence of pentarings at the edges. The OPGZNR-P (, nanoribbons = NR, with P edge terminations), OPGZNR-PO (armchair = , with P and O edge terminations = PO), and OPGZNR-P showed semiconductor characteristics, with band gap energies of approximately 0.09 eV, 0.02 eV, and 0.46 eV, respectively. The last system, OPGZNR-P, presented an indirect bandgap. Since the OPGZNR-P exhibited an indirect bandgap, this result suggests a possible application as a photonic device. The OPGZNR-PO and OPGZNR-O systems displayed metallic characteristics, which is justified by the high Density of States (DOS) value at the Fermi level. Electronic transport analysis showed that molecular devices based on these new materials behave with characteristics similar to ohmic resistive elements, Zener diodes (ZD), and field-effect transistors (FET) for certain voltage values, depending on the edge type.
{"title":"Adjusting electronic properties and device behavior of new carbon nanoribbons using edges configuration effect: A first principle study","authors":"Francenildo Baia Reis , Elder A.V. Mota , Eudes Eterno Fileti , Carlos A.B. da Silva Jr. , Jordan Del Nero","doi":"10.1016/j.commatsci.2025.114479","DOIUrl":"10.1016/j.commatsci.2025.114479","url":null,"abstract":"<div><div>Using first-principles calculations based on Density Functional Theory (DFT), we investigated the electronic properties and energetic stability of five nanoribbons designed from OPG-Z, a 2D carbon allotrope with 5 and 8 atom rings (Octarings = O, Pentarings = P, and Graphene = G, hence OPG) with a <span><math><mrow><mi>z</mi><mi>i</mi><mi>g</mi><mi>z</mi><mi>a</mi><mi>g</mi></mrow></math></span> (Z) path for the pentarings. We specifically considered the effect of the edge configuration on the proposed nanoribbons. DFT, coupled with Non-Equilibrium Green’s Functions (NEGF), was used to study the electronic transport properties of the molecular devices designed from the optimized nanoribbon unit cells that exhibited zero or a very tiny bandgap. The results indicated that the five nanoribbons investigated are energetically and thermodynamically stable, with stability favored by the presence of pentarings at the edges. The <span><math><mrow><mi>z</mi><mi>z</mi></mrow></math></span>OPGZNR-P (<span><math><mrow><mi>z</mi><mi>i</mi><mi>g</mi><mi>z</mi><mi>a</mi><mi>g</mi><mo>=</mo><mi>z</mi><mi>z</mi></mrow></math></span>, nanoribbons = NR, with P edge terminations), <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-PO (armchair = <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>, with P and O edge terminations = PO), and <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-P showed semiconductor characteristics, with band gap energies of approximately 0.09 eV, 0.02 eV, and 0.46 eV, respectively. The last system, <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-P, presented an indirect bandgap. Since the <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-P exhibited an indirect bandgap, this result suggests a possible application as a photonic device. The <span><math><mrow><mi>z</mi><mi>z</mi></mrow></math></span>OPGZNR-PO and <span><math><mrow><mi>z</mi><mi>z</mi></mrow></math></span>OPGZNR-O systems displayed metallic characteristics, which is justified by the high Density of States (DOS) value at the Fermi level. Electronic transport analysis showed that molecular devices based on these new materials behave with characteristics similar to ohmic resistive elements, Zener diodes (ZD), and field-effect transistors (FET) for certain voltage values, depending on the edge type.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114479"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923419","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-05DOI: 10.1016/j.commatsci.2026.114488
Chen Li , Wenjun Zhu , Kun Wang , Xiaoping Ouyang
The Amplitude-expanded Phase Field Crystal (APFC) model is employed to systematically investigate the dynamics of dendritic growth under different undercooling conditions and to explore in depth the role of Gaussian colored noise — a ubiquitous phenomenon in both natural and engineering environments — in regulating crystal growth morphology. The results show that the competition between interface energy anisotropy and interface kinetic anisotropy is the key driving force behind the formation of different dendritic morphologies. Gaussian colored noise can selectively amplify perturbations that match the system’s unstable spectrum and control the crystal growth direction, significantly enhancing interfacial instability and enabling control over the complexity of dendritic morphology. For the first time within the APFC framework, a quantitative mapping relationship among noise parameters (intensity, filter width, characteristic wavenumber) interfacial stability, and dendritic morphology has been established. This offers a new theoretical perspective on the interfacial evolution mechanism in non-equilibrium solidification processes and provides a new dimension to control morphology during crystal growth.
{"title":"Dendritic growth dynamics and morphology control in the Amplitude-expanded Phase Field Crystal Model with Gaussian colored noise","authors":"Chen Li , Wenjun Zhu , Kun Wang , Xiaoping Ouyang","doi":"10.1016/j.commatsci.2026.114488","DOIUrl":"10.1016/j.commatsci.2026.114488","url":null,"abstract":"<div><div>The Amplitude-expanded Phase Field Crystal (APFC) model is employed to systematically investigate the dynamics of dendritic growth under different undercooling conditions and to explore in depth the role of Gaussian colored noise — a ubiquitous phenomenon in both natural and engineering environments — in regulating crystal growth morphology. The results show that the competition between interface energy anisotropy and interface kinetic anisotropy is the key driving force behind the formation of different dendritic morphologies. Gaussian colored noise can selectively amplify perturbations that match the system’s unstable spectrum and control the crystal growth direction, significantly enhancing interfacial instability and enabling control over the complexity of dendritic morphology. For the first time within the APFC framework, a quantitative mapping relationship among noise parameters (intensity, filter width, characteristic wavenumber) interfacial stability, and dendritic morphology has been established. This offers a new theoretical perspective on the interfacial evolution mechanism in non-equilibrium solidification processes and provides a new dimension to control morphology during crystal growth.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114488"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-13DOI: 10.1016/j.commatsci.2026.114505
Mary A. Mazannikova , Vladimir I. Anisimov , Dmitry Y. Novoselov
Layered electrides, characterized by anionic electrons confined in interstitial sites, present a unique platform for engineering exotic electronic and magnetic phenomena. This study employs a combination of density functional theory, maximally localized Wannier functions, and dynamical mean-field theory to systematically investigate the emergence and control of magnetism in a family of twelve isostructural electrides (M Ca, Sr, Ba; X N, P, As, Sb). We demonstrate that the magnetic state is governed by the local geometry of the interstitial cavities, specifically by the ratio of intra- to inter-layer metal–metal distances (). A magnetic ground state emerges when this ratio falls below unity, a condition that can be selectively induced by hydrostatic pressure. Electronic structure analysis reveals that this transition is driven by a Stoner-like instability, associated with the flattening of an electride-derived band at the Fermi level. Our DMFT calculations confirm the presence of significant electron correlations and spin fluctuations near the magnetic instability, indicative of a correlated metallic state. The strong coupling between magnetic ordering and the crystal lattice, evidenced by concurrent structural and magnetic phase transitions, underscores a robust magneto-structural coupling. We establish simple empirical criteria based on atomic radii and electronegativities to predict magnetic behavior within this family of compounds. These findings provide a comprehensive microscopic understanding of magnetism in layered electrides and establish design principles for creating and tuning magnetic materials via pressure or chemical substitution from non-magnetic elements.
层状电子，其特征是阴离子电子被限制在间隙位置，为工程奇异的电子和磁现象提供了一个独特的平台。本研究采用密度泛函理论、最大定域万涅尔函数和动力学平均场理论相结合的方法，系统地研究了12种M2X等结构电子（M = Ca, Sr, Ba; X = N， P, As, Sb）中磁性的产生和控制。我们证明了磁性状态是由间隙腔的局部几何形状控制的，特别是由层内与层间金属-金属距离的比率（lintra/linter）控制的。当这个比率低于1时，磁性基态就会出现，这种情况可以由静水压力选择性地诱导。电子结构分析表明，这种转变是由一种类似斯通纳的不稳定性驱动的，这种不稳定性与费米能级上电极衍生带的平坦化有关。我们的DMFT计算证实了磁不稳定性附近存在显著的电子相关性和自旋波动，表明存在相关的金属态。磁有序与晶格之间的强耦合，通过同时发生的结构和磁相变证明，强调了强磁-结构耦合。我们建立了基于原子半径和电负性的简单经验准则来预测这类化合物的磁性行为。这些发现为层状电子中的磁性提供了全面的微观理解，并建立了通过压力或非磁性元素的化学替代来创建和调整磁性材料的设计原则。
{"title":"Electrides: From fundamental concepts to tunable magnetism in layered systems","authors":"Mary A. Mazannikova , Vladimir I. Anisimov , Dmitry Y. Novoselov","doi":"10.1016/j.commatsci.2026.114505","DOIUrl":"10.1016/j.commatsci.2026.114505","url":null,"abstract":"<div><div>Layered electrides, characterized by anionic electrons confined in interstitial sites, present a unique platform for engineering exotic electronic and magnetic phenomena. This study employs a combination of density functional theory, maximally localized Wannier functions, and dynamical mean-field theory to systematically investigate the emergence and control of magnetism in a family of twelve isostructural <span><math><mrow><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>X</mi></mrow></math></span> electrides (M <span><math><mo>=</mo></math></span> Ca, Sr, Ba; X <span><math><mo>=</mo></math></span> N, P, As, Sb). We demonstrate that the magnetic state is governed by the local geometry of the interstitial cavities, specifically by the ratio of intra- to inter-layer metal–metal distances (<span><math><mrow><msub><mrow><mi>l</mi></mrow><mrow><mtext>intra</mtext></mrow></msub><mo>/</mo><msub><mrow><mi>l</mi></mrow><mrow><mtext>inter</mtext></mrow></msub></mrow></math></span>). A magnetic ground state emerges when this ratio falls below unity, a condition that can be selectively induced by hydrostatic pressure. Electronic structure analysis reveals that this transition is driven by a Stoner-like instability, associated with the flattening of an electride-derived band at the Fermi level. Our DMFT calculations confirm the presence of significant electron correlations and spin fluctuations near the magnetic instability, indicative of a correlated metallic state. The strong coupling between magnetic ordering and the crystal lattice, evidenced by concurrent structural and magnetic phase transitions, underscores a robust magneto-structural coupling. We establish simple empirical criteria based on atomic radii and electronegativities to predict magnetic behavior within this family of compounds. These findings provide a comprehensive microscopic understanding of magnetism in layered electrides and establish design principles for creating and tuning magnetic materials via pressure or chemical substitution from non-magnetic elements.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114505"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-10-01Epub Date: 2026-01-05DOI: 10.1016/j.commatsci.2025.114481
Deep Sagar , Abhishek Sharma , Arti Kashyap
We present a comprehensive density functional theory (DFT) study of the electronic, magnetic, and topological properties of the layered pnictides EuMnXBi2 (X = Mn, Fe, Co, Zn), focusing in particular on the relatively unexplored Bi-based member of the EuMn2X2 family. Unlike the well-studied As-, Sb-, and P-based analogues, we show that EuMn2Bi2 stabilizes in a C-type antiferromagnetic ground state with a narrow-gap semiconducting character. Inclusion of spin–orbit coupling (SOC) drives a transition from this trivial antiferromagnetic semiconductor to a Weyl semimetal hosting four symmetry-related Weyl points and robust Fermi arc states. Systematic substitution of Mn with Fe, Co, and Zn further reveals a tunable sequence of magnetic ground states: Fe and Co induce ferrimagnetism with semimetallic behavior, while Zn stabilizes a ferromagnetic semimetal with a large net moment. These findings establish Bi-based EuMnXBi2 pnictides as a versatile platform where magnetic exchange interactions and band topology can be engineered through SOC and chemical substitution. The complex interplay of magnetic interactions and topological effects in the proposed bulk and doped pnictides opens a promising avenue to explore a wide range of electronic and magnetic phenomena. In particular, this study demonstrates that EuMn2Bi2 hosts tunable magnetic and topological phases driven by electron correlations, chemical substitution, and spin–orbit coupling.
{"title":"Tunable magnetic and topological phases in EuMnXBi2 (X=Mn, Fe, Co, Zn) pnictides","authors":"Deep Sagar , Abhishek Sharma , Arti Kashyap","doi":"10.1016/j.commatsci.2025.114481","DOIUrl":"10.1016/j.commatsci.2025.114481","url":null,"abstract":"<div><div>We present a comprehensive density functional theory (DFT) study of the electronic, magnetic, and topological properties of the layered pnictides EuMnXBi<sub>2</sub> (X = Mn, Fe, Co, Zn), focusing in particular on the relatively unexplored Bi-based member of the EuMn<sub>2</sub>X<sub>2</sub> family. Unlike the well-studied As-, Sb-, and P-based analogues, we show that EuMn<sub>2</sub>Bi<sub>2</sub> stabilizes in a C-type antiferromagnetic ground state with a narrow-gap semiconducting character. Inclusion of spin–orbit coupling (SOC) drives a transition from this trivial antiferromagnetic semiconductor to a Weyl semimetal hosting four symmetry-related Weyl points and robust Fermi arc states. Systematic substitution of Mn with Fe, Co, and Zn further reveals a tunable sequence of magnetic ground states: Fe and Co induce ferrimagnetism with semimetallic behavior, while Zn stabilizes a ferromagnetic semimetal with a large net moment. These findings establish Bi-based EuMnXBi<sub>2</sub> pnictides as a versatile platform where magnetic exchange interactions and band topology can be engineered through SOC and chemical substitution. The complex interplay of magnetic interactions and topological effects in the proposed bulk and doped pnictides opens a promising avenue to explore a wide range of electronic and magnetic phenomena. In particular, this study demonstrates that EuMn<sub>2</sub>Bi<sub>2</sub> hosts tunable magnetic and topological phases driven by electron correlations, chemical substitution, and spin–orbit coupling.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114481"},"PeriodicalIF":3.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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