Computational Condensed Matter最新文献

{"title":"Electronic structure and intrinsic Spin Hall Effect of 1H−MX2, transition metal dichalcogenides using Density Functional Theory and Maximally Localized Wannier Functions","authors":"Aysha Aftab,&nbsp;A. Afaq","doi":"10.1016/j.cocom.2025.e01187","DOIUrl":"10.1016/j.cocom.2025.e01187","url":null,"abstract":"<div><div>The electronic structure of monolayer <span><math><mrow><mn>1</mn><mi>H</mi></mrow></math></span>–<span><math><mrow><mi>M</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (<span><math><mrow><mi>M</mi><mo>=</mo><mi>Mo</mi><mo>,</mo><mspace></mspace><mi>W</mi></mrow></math></span>; <span><math><mi>X</mi></math></span> = S,<!--> <!-->Se,<!--> <!-->Te) transition metal dichalcogenides is investigated using Density Functional Theory (DFT) and Maximally Localized Wannier Functions (MLWFs). The spin-resolved electronic band structures of <span><math><mrow><mn>1</mn><mi>H</mi></mrow></math></span>–<span><math><mrow><mi>M</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> exhibit a noticeable spin splitting at the high-symmetry points due to spin–orbit coupling (SOC). The strong SOC and the lack of inversion symmetry in <span><math><mrow><mn>1</mn><mi>H</mi></mrow></math></span>–<span><math><mrow><mi>M</mi><msub><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> give rise to intrinsic spin Hall conductivity (SHC), evaluated through the Brillouin zone integral of Berry curvature-like term using the Kubo formula. The intrinsic Spin Hall Effect is studied in <span><math><msub><mrow><mi>MoSe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>MoTe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> using the Wannierization technique. Sharp peaks in the Berry curvature-like term are observed around the high-symmetry points <span><math><mi>K</mi></math></span> and <span><math><msup><mrow><mi>K</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> in both <span><math><msub><mrow><mi>MoSe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>MoTe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span>. The intrinsic spin Hall conductivity of <span><math><msub><mrow><mi>MoSe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>MoTe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> semiconductors, obtained using MLWFs at the Fermi energy, is found to be <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>0038</mn><mspace></mspace><msup><mrow><mi>e</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>/</mo><mo>ħ</mo></mrow></math></span> and <span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>0072</mn><mspace></mspace><msup><mrow><mi>e</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>/</mo><mo>ħ</mo></mrow></math></span>, respectively, indicating their potential as strong alternatives to silicon for spintronic device applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01187"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737261","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":"Evaluation of chalcogenide perovskites BaHfS3 for charge transport in energy conversion applications: Solar cells, photocatalytic water splitting and thermoelectric","authors":"N. El Hidaoui ,&nbsp;F. Goumrhar ,&nbsp;L.B. Drissi ,&nbsp;O. Boudouch ,&nbsp;R. Ahl Laamara","doi":"10.1016/j.cocom.2025.e01202","DOIUrl":"10.1016/j.cocom.2025.e01202","url":null,"abstract":"<div><div>Perovskite materials are promising candidates for sustainable energy technologies due to their exceptional optoelectronic properties. Using density functional theory (DFT), this study analyzes the structural, elastic, electronic, optical, photovoltaic, photocatalytic, and thermoelectric properties of the chalcogenide perovskite BaHfS₃ in its stable orthorhombic phase. The results indicate that BaHfS₃ possesses a direct band gap and exhibits anisotropic carrier transport with low effective masses, high mobilities, and low exciton binding energies (22–45 meV), enabling efficient charge separation. The material also shows a strong visible-light absorption coefficient (∼3 × 10⁵ cm⁻¹), further supporting its potential for energy-conversion applications. Device simulations for an FTO/ZnO/BaHfS₃/NiO_x/Ni architecture yield a high power conversion efficiency of 23.65 % using SCAPS-1D. Band-edge alignment relative to the normal hydrogen electrode confirms that BaHfS₃ is suitable for overall water splitting. Moreover, BaHfS₃ exhibits excellent n-type thermoelectric performance, with figure of merit (ZT) values of 2.11, 2.47, and 2.76 along the x, y, and z directions, respectively, at 300 K. Overall, these findings highlight the multifunctional potential of BaHfS₃ for applications in photovoltaics, photocatalysis, and thermoelectrics.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01202"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring hydrogen storage, mechanical, optoelectronic, and thermoelectric characteristics of Li2BeXH6 (X = Zn & Cd) double perovskite hydrides through density functional calculations","authors":"Karan Debnath ,&nbsp;Manish Debbarma ,&nbsp;Subhendu Das ,&nbsp;Surya Chattopadhyaya","doi":"10.1016/j.cocom.2026.e01204","DOIUrl":"10.1016/j.cocom.2026.e01204","url":null,"abstract":"<div><div>Density functional theory based calculated structural, hydrogen storage, mechanical, optoelectronic, and thermoelectric properties of Li₂BeZnH₆ and Li₂BeCdH₆ have been reported. They show stable in the cubic structure and also show thermodynamic, dynamical, and mechanical stability. Calculated gravimetric and volumetric hydrogen densities and desorption temperatures indicate that Li₂BeZnH₆ and Li₂BeCdH₆ would be potential solid-state hydrogen storage materials. They are elastically anisotropic and ductile crystals having poor thermal conductivities and moderate melting temperatures around 700 K. These semiconductors having narrow and direct (Γ-Γ) band gaps in near-infrared (NIR) region can absorb a significant portion of solar spectrum, which would project them as potential lead-free photovoltaic materials for absorber layers in solar cells. Both of them exhibit high optical absorption from visible to extreme-ultraviolet (EUV) wide spectral region. Their optical energy gaps correspond to red and NIR spectral regions, respectively, which again indicate their potential as lead-free photovoltaic materials. Based on calculated optical properties, Li₂BeZnH₆ and Li₂BeCdH₆ would also be considered as potential optoelectronic materials for UV–Vis optoelectronic devices. Thermoelectric properties indicate that p-type Li₂BeZnH₆ and Li₂BeCdH₆ can act as potential thermoelectric materials due to fairly high figure-of-merit (&gt;1.5) around 600 K temperatures.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01204"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976798","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":"Quadrene: A novel quasi-2D carbon allotrope with high carrier mobility","authors":"Kleuton A.L. Lima ,&nbsp;José A. dos S. Laranjeira ,&nbsp;Neymar J.N. Cavalcante ,&nbsp;Nicolas F. Martins ,&nbsp;Julio R. Sambrano ,&nbsp;Douglas S. Galvão ,&nbsp;Luiz A. Ribeiro Junior","doi":"10.1016/j.cocom.2026.e01239","DOIUrl":"10.1016/j.cocom.2026.e01239","url":null,"abstract":"<div><div>We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of alternating diamond-like and square units, while thermodynamic assessments indicate a negative formation energy, suggesting high intrinsic stability. Phonon spectra confirm dynamical robustness, and <em>ab initio</em> molecular dynamics simulations at 1000 K validate its thermal resilience. Furthermore, the system exhibits an indirect bandgap of 1.58 eV at the HSE06 level, anisotropic mechanical behavior, and a broadband optical response, reinforcing its potential for nanoelectronic and optoelectronic applications. The highly anisotropic mechanical behavior is characterized by an in-plane Young’s modulus ranging from 80 to 550 GPa depending on crystallographic direction. Additionally, the electronic transport properties exhibit pronounced anisotropy, with hole mobilities reaching up to <span><math><mrow><mn>2</mn><mo>.</mo><mn>1</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> cm²/V s and electron mobilities up to <span><math><mrow><mn>6</mn><mo>.</mo><mn>40</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> cm²/V s along different crystallographic directions, highlighting the material’s promise for directionally selective nanoelectronic device applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01239"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188142","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 study of 2D DJ-phase MA2Mn2Cl8: High fermi velocity, 100 % spin polarization, and high-Tc ferromagnetism for spintronics","authors":"Zifan Wang ,&nbsp;Dan Li ,&nbsp;Yue Yan ,&nbsp;Shiwen Zhang ,&nbsp;Xianfeng Shao ,&nbsp;Bin Liu ,&nbsp;Chunjun Liang","doi":"10.1016/j.cocom.2026.e01234","DOIUrl":"10.1016/j.cocom.2026.e01234","url":null,"abstract":"<div><div>The search for 2D magnetic materials with high spin polarization, elevated Curie temperature, and strong magnetic anisotropy remains a pressing challenge in the field of spintronics. Considering that the magnetic design potential of Dion–Jacobson (DJ) phase 2D perovskites has not yet been fully explored, this study employs first-principles calculations to design and systematically investigate a novel DJ-phase 2D magnetic perovskite, MA₂Mn₂Cl₈ (MA⁺ = CH₃NH₃⁺). The results of AIMD simulations, phonon spectrum, and structural parameter analyses confirm the excellent structural stability of this material. Its ground state is ferromagnetic, exhibiting a typical ferromagnetic half-metallic behavior characterized by 100 % spin polarization at the Fermi surface and a Fermi velocity of 2 × 10⁵ m/s. This feature is verified to be robust across multiple computational approaches, including PBE, GGA + U, PBE + SOC, and HSE06 hybrid functional calculations. The estimated Curie temperature (T_C) is approximately 245 K, which is significantly higher than that of conventional 2D ferromagnetic materials, and the magnetic anisotropy energy (MAE) reaches 2.3 meV. Overall, this material overcomes the performance limitations of traditional 2D magnetic systems, providing an ideal candidate for next-generation spintronic devices, and opens up new possibilities for the application of DJ-phase perovskites in the field of magnetic materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01234"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188160","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 the structural, optoelectronic, and mechanical properties of calcium sulfate","authors":"Marcelo F.S. Santos ,&nbsp;Carlos H.P. Silva ,&nbsp;Ivana M.G.A. Cavalcanti ,&nbsp;Danilo O. Junot ,&nbsp;Anderson M.B. Silva ,&nbsp;Marcos V.S. Rezende ,&nbsp;Érico R.P. Novais ,&nbsp;Linda V.E. Caldas ,&nbsp;Andréa L.F. Novais ,&nbsp;Divanizia N. Souza","doi":"10.1016/j.cocom.2025.e01181","DOIUrl":"10.1016/j.cocom.2025.e01181","url":null,"abstract":"<div><div>Although calcium sulfate (CaSO₄) has been the subject of experimental research for many decades, several fundamental aspects of its physical behavior remain unresolved. In this work, we present a comprehensive theoretical investigation aimed at unraveling its structural, optoelectronic, and mechanical properties using first-principles calculations based on density functional theory. Structural optimization was performed using the density approximation, LDA, PBE, and PBEsol exchange–correlation functionals, which are suitable for accurately describing the structural, electronic, optical, and mechanical interactions within the system. To enhance the description of the electronic structure, we also employed the shielded HSE06 hybrid exchange–correlation functional, which resulted in a bandgap of <span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub><mo>=</mo><mn>7</mn><mo>.</mo><mn>271</mn><mspace></mspace><mi>eV</mi></mrow></math></span>, in contrast to the value of <span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub><mo>=</mo><mn>6</mn><mo>.</mo><mn>044</mn><mspace></mspace><mi>eV</mi></mrow></math></span> obtained with the semilocal PBEsol functional. The compound exhibited polarization-dependent optical absorption in the ultraviolet range, remaining practically isotropic. The estimated cohesive energy and phonon dispersion confirmed strong interatomic binding and high phonon frequencies. Furthermore, the values obtained for the elastic constants demonstrated that CaSO₄ possesses high structural stability, suggesting its potential use in optoelectronic devices and as an insulating material in microelectronic systems. Overall, our findings provide a detailed understanding of the physical properties of CaSO₄, consistent with the goal of unraveling its fundamental behavior.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01181"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145610579","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":"Extensive DFT analysis of Rb2XTlCl6 (X = Al, K) double perovskites: Exploring potential for thermoelectric and optoelectronic applications","authors":"Tahani A. Alrebdi ,&nbsp;Amantay Dalbanbay ,&nbsp;Mohamed S. Soliman ,&nbsp;Tamer H.A. Hasanin ,&nbsp;Muhammad Zeeshan ,&nbsp;Ahmed M. Shawky ,&nbsp;Abdullah Almohammedi ,&nbsp;Muhammad Faizan","doi":"10.1016/j.cocom.2026.e01224","DOIUrl":"10.1016/j.cocom.2026.e01224","url":null,"abstract":"<div><div>The energetic stability, electronic structure, and thermoelectric (TE) properties of double halide perovskites (DHPs) Rb₂XTlCl₆ (X = Al and K) are systematically investigated using density functional theory (DFT). Both compounds exhibit strong thermodynamic stability, confirmed by their negative formation enthalpies of −2.022 eV for Rb₂AlTlCl₆ and −1.876 eV for Rb₂KTlCl₆. The calculated wide band gaps of 3.87 eV and 2.21 eV indicate their potential for advanced optoelectronic applications. Optical analysis reveals high absorption coefficients and low reflectivity, making these DHPs promising candidates for visible-light absorbers and UV detectors. The maximum optical conductivities of Rb₂AlTlCl₆ and Rb₂KTlCl₆ are found to be 8.62 eV and 7.95 eV, respectively. At 800 K, the calculated power factors reach 2.46 and 2.88 W m⁻¹ K⁻² s^-1 for Rb₂AlTlCl₆ and Rb₂KTlCl₆, respectively. Furthermore, the dimensionless figure of merit (ZT) attains values of 0.754 at 150 K for Rb₂KTlCl₆ and 0.728 at 800 K for Rb₂AlTlCl₆, indicating their potential as efficient materials for energy conversion and sustainable technologies. Overall, this study provides valuable theoretical insights into lead-free, environmentally benign perovskites with potential applications in next-generation optoelectronic and thermoelectric devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01224"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146077580","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":"The structural, elastic, electronic, optical, and thermodynamic properties of B2X3 (X = S, Se) in different structural phases","authors":"Hüsnü Koc ,&nbsp;Sevket Simsek ,&nbsp;Amirullah M. Mamedov ,&nbsp;Ekmel Ozbay","doi":"10.1016/j.cocom.2026.e01215","DOIUrl":"10.1016/j.cocom.2026.e01215","url":null,"abstract":"<div><div>In this study, the structural, mechanical, electronic, optical, and thermodynamic properties of the monoclinic (<em>P</em>2₁/c) and tetragonal (I4₁/a) structures of B₂X₃ (X = S, Se) were investigated using density functional theory. The generalized gradient approximation was employed in the calculations. The calculated lattice parameter values are in agreement with the experimental values. Mechanical properties were calculated using the stress-strain method. Based on the low elastic modulus values, it was concluded that the investigated structures are not hard materials. Anisotropic mechanical calculations revealed that the <em>P</em>2₁/c structure exhibits high anisotropy, whereas the I4₁/a structure shows low anisotropy. Electronic structure analysis revealed that the B2S3 and B2Se3 compounds exhibit semiconducting properties. The real and imaginary parts of the dielectric function, as well as other optical functions, L, n, k, and <span><math><mrow><mi>R</mi></mrow></math></span>, were calculated and interpreted for the <em>P</em>2₁/c and I4₁/a structures. Thermodynamic properties confirm that the <em>P</em>2₁/c and I4₁/a structures are thermally stable; the free energy decreases continuously with increasing temperature, while entropy increases.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01215"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925181","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":"Novel pentagonal ternary monolayers: Design, stability, and high-efficiency solar energy conversion","authors":"Bill D. Aparicio-Huacarpuma ,&nbsp;Warda Elaggoune ,&nbsp;José A.S. Laranjeira ,&nbsp;Georges D. Amvame Nze ,&nbsp;Alexandre C. Dias ,&nbsp;Alysson M.A. Silva ,&nbsp;Julio R. Sambrano ,&nbsp;Luiz A. Ribeiro Junior","doi":"10.1016/j.cocom.2025.e01192","DOIUrl":"10.1016/j.cocom.2025.e01192","url":null,"abstract":"<div><div>In this work, first-principles calculations based on density functional theory (DFT) are employed to investigate the structural, mechanical, and optoelectronic properties of a series of penta-graphene-like monolayers. Structural, dynamical, and mechanical stability are confirmed by the absence of imaginary phonon modes and by compliance with the Born–Huang criteria for two-dimensional systems. The investigated monolayers exhibit indirect band gaps as calculated using the hybrid HSE06 functional, with values of 2.68, 1.91, 2.42, 1.79, 2.57, 1.91, 2.46, and 1.82 eV for AgAlS₄, AgAlSe₄, AgInS₄, AgInSe₄, CuAlS₄, CuAlSe₄, CuInS₄, and CuInSe₄, respectively. The optical absorption spectra indicate strong optical activity spanning the visible to ultraviolet regions. Excitonic effects are also significant, with binding energies ranging from 421 to 488 meV, indicating robust Coulomb interactions in these 2D materials. The theoretical Shockley–Queisser and maximum SLME limits predict upper-bound power conversion efficiencies up to 28.47%. In contrast, the directly computed SLME efficiencies are below 0.27% due to the ultrathin character and limited optical absorbance of the monolayers. Overall, the results demonstrate that penta-structured monolayers are promising candidates for next-generation optoelectronic and solar energy harvesting devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01192"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790442","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":"Effect of Al content on the properties of high entropy (TiZrHfNbTaAl)B2 diborides: A first-principles study","authors":"V.I. Ivashchenko ,&nbsp;N.Yu Pavlova ,&nbsp;Leonid Gorb ,&nbsp;Jerzy Leszczynski","doi":"10.1016/j.cocom.2025.e01189","DOIUrl":"10.1016/j.cocom.2025.e01189","url":null,"abstract":"<div><div>First-principles calculations were carried out to study how the Al content affects the stability, electronic and phonon structures, optical, mechanical, and thermodynamic properties of random equiatomic high-entropy (TiZrHfNbTaAl)B₂ diborides, compared to AlB₂. The 81-atom supercell samples containing 0, 2, 7, 12, and 17 Al atoms (A00, A02, A07, A12, and A17, respectively) were analysed. A00 and A02 are stable even at 0 K, while A07, A12, and A17 are stable above 500 K, 800 K, and 1200 K, respectively. An extremal dependence of the electronic density of states at the Fermi level on Al content was observed. The dielectric function, reflectivity spectra, and electron energy loss spectra were comprehensively analysed. In the phonon spectra, the acoustic branch width (∼10 THz) is nearly composition-independent. The Debye temperature exhibits a complex temperature dependence. The bulk, shear, and Young's moduli, Vickers hardness and fracture toughness decrease linearly with increasing Al content. For A00, both basal and prismatic slip systems are active, whereas the basal slip system dominates in the other alloys and in AlB₂. The AlB₂ exhibits greater anisotropy of Young's and shear moduli than the alloys studied.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01189"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737305","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}