Computational Condensed Matter最新文献

{"title":"First-principles investigation of the structural stability, mechanical properties, and point defect behavior of U4N4O4","authors":"Junjie Zhu ,&nbsp;Jian Xiong ,&nbsp;Shuo Chen ,&nbsp;Yongxing Shang ,&nbsp;Xiaodie Zhao ,&nbsp;Bitao Xiong ,&nbsp;Xing’ao Li","doi":"10.1016/j.cocom.2025.e01145","DOIUrl":"10.1016/j.cocom.2025.e01145","url":null,"abstract":"<div><div>In this study, we employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and mechanical properties of the ternary uranium oxynitride U₄N₄O₄. Based on the fluorite-type (Fm-3 m) crystal structure, seven possible configurations were considered by systematically varying the N/O atomic arrangement. Both GGA and GGA+U methods were applied to assess energetic and dynamic stability, revealing that configuration e is the most stable structure. Phonon spectrum analysis confirms its dynamical stability. Electronic structure analysis shows that the U-5f orbitals dominate near the Fermi level, contributing to metallic conductivity, with notable <span><math><mi>p</mi></math></span>–<span><math><mi>f</mi></math></span> hybridization between U, N, and O atoms. Bader charge and valence charge density analyses reveal significant electron transfer from uranium to nitrogen and oxygen, indicating mixed ionic–covalent bonding. Elastic constants and moduli calculated under GGA+U demonstrate that U₄N₄O₄ exhibits high stiffness, ductility, and superior mechanical properties compared to UO₂, with performance metrics close to or exceeding those of UN₂. In addition, point defect calculations were performed to assess the formation energies of oxygen and nitrogen vacancies. The oxygen vacancy formation energy in U₄N₄O₄ was found to be 4.66 eV, which is lower than that in UO₂ (5.44 eV), indicating a slightly higher tendency for oxygen vacancy formation. In contrast, the nitrogen vacancy formation energy in U₄N₄O₄ was calculated as 1.94 eV, significantly higher than in UN₂ (0.35 eV), suggesting that the presence of oxygen suppresses nitrogen vacancy formation. These findings highlight U₄N₄O₄ as a promising candidate for corrosion-resistant nuclear fuel applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01145"},"PeriodicalIF":3.9,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267291","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":"Prediction of the structural, phonon, electronic, optical, and hydrogen storage properties of NaXH3 (X = Ga, In) hydride perovskites","authors":"Soufiane Elhadfi ,&nbsp;Hamza Kerrai ,&nbsp;Jamal Chenouf ,&nbsp;Zakariya Arbaoui ,&nbsp;Brahim Fakrach ,&nbsp;Abdelhai Rahmani ,&nbsp;Hassane Chadli","doi":"10.1016/j.cocom.2025.e01152","DOIUrl":"10.1016/j.cocom.2025.e01152","url":null,"abstract":"<div><div>In this manuscript, we have investigated the hydrogen storage, structural, optical, phonon, and electronic properties of the perovskite hydrides NaXH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> (X <span><math><mo>=</mo></math></span> Ga, In) using first-principles calculations. The calculated formation energies (<span><math><mrow><mo>−</mo><mn>5</mn><mo>.</mo><mn>33</mn><mspace></mspace><mi>eV</mi></mrow></math></span> for NaGaH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><mrow><mo>−</mo><mn>5</mn><mo>.</mo><mn>24</mn><mspace></mspace><mi>eV</mi></mrow></math></span> for NaInH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>) confirm that these compounds exhibit thermodynamic stability. Phonon dispersion analysis reveals that NaInH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> is dynamically stable, whereas NaGaH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> exhibits dynamical instability due to the presence of imaginary frequencies. Electronic band structure calculations indicate that both compounds display metallic behavior. Regarding their optical response, they show strong reflectivity in the visible region and significant absorption in the ultraviolet range. The hydrogen storage analysis yields gravimetric capacities of 2.15 wt% for NaInH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and 3.16 wt% for NaGaH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, with corresponding desorption temperatures of 515.76 K and 525.63 K, respectively. These results provide fundamental insights into Na-based hydride perovskites and highlight their potential as promising candidates for the next generation of hydrogen storage technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01152"},"PeriodicalIF":3.9,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267292","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":"2025-10-02","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":"Full spin polarization and pure spin current produced in the metallic CuC6 photodetector","authors":"Aiwu Chen ,&nbsp;Xi Fu ,&nbsp;Guangyao Liang ,&nbsp;Wenhu Liao ,&nbsp;Liming Li","doi":"10.1016/j.cocom.2025.e01148","DOIUrl":"10.1016/j.cocom.2025.e01148","url":null,"abstract":"<div><div>This paper examines the linear and elliptical photogalvanic effects in the armchair and zigzag CuC₆ photodetectors with the CuC₆ monolayer being a planar and metallic two-dimensional material, and investigates the influences of point-defects and its potentials on the applications of optoelectronic and spintronic devices. The results demonstrated that due to the decreasing of symmetry from D_2H to C_2v or C_s for the CuC₆ monolayer because of the introducing of point defects, the armchair and zigzag CuC₆ photodetectors possess robust linear photogalvanic effect, and especially for the Cu-doping-C₁ case there can produce greatly high photocurrents with the largest values as 8 a₀²/photon and 46 a₀²/photon respectively, which are enough to be experimentally detected. Moreover, elliptical photogalvanic effect can further enhance the photocurrents based on the linear photogalvanic effect. More critically, 100 % full spin polarization and pure spin currents coexisted in all conditions, including pristine, vacancy and substitution doping cases, showing two CuC₆ photodetectors are highly superior spin current generating photoelectronic and spintronic devices, exhibiting extremely significant research values. In addition, two CuC₆ photodetectors at different point-defect situations indicate exceptional sensitivity on polarization detection. Therefore, by elucidating the interrelationship between structure symmetry, types of point defect and spin current generation, this paper broadens the scopes on the applications of this metallic CuC₆ monolayer in optoelectronics and spintronics.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01148"},"PeriodicalIF":3.9,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220598","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":"2025-09-30","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":"Comprehensive first-principles study of structural, electronic, magnetic, elastic, ferro-piezoelectricity, thermodynamic, and thermoelectric properties of hexagonal GaMnO3 perovskite for multiferroic applications","authors":"Omar Lahmar ,&nbsp;Ali Mir ,&nbsp;Moued Mebrek","doi":"10.1016/j.cocom.2025.e01150","DOIUrl":"10.1016/j.cocom.2025.e01150","url":null,"abstract":"<div><div>In this work, we present a comprehensive first-principles investigation of the structural, electronic, magnetic, elastic, ferro-piezoelectric, thermodynamic, thermoelectric, and vibrational properties of hexagonal GaMnO₃ perovskite using density functional theory (DFT). Structural optimization confirms the stability of the polar P6₃c phase, which exhibits a half-metallic ground state with robust ferromagnetic ordering. The electronic structure reveals metallic behavior in the spin-up channel and a wide band gap in the spin-down channel, confirming the half-metallic character. Magnetic analysis shows strong Mn-derived local moments and significant exchange interactions, favorable for spintronic applications. Elastic constants satisfy the Born stability criteria, indicating mechanical stability with ductile behavior and anisotropy consistent with layered hexagonal oxides. Piezoelectric and ferroelectric analyses demonstrate strong spin-dependent polarization and notable electromechanical coupling, highlighting the potential for multifunctional device integration. Thermodynamic calculations reveal stable heat capacity, entropy, and Debye temperature trends across a broad range of temperatures and pressures, while thermoelectric calculations yield nearly isotropic transport with a figure of merit close to unity, suggesting promising thermoelectric efficiency. Phonon dispersion curves show no imaginary frequencies, confirming dynamical stability, with vibrational modes distributed into low-frequency cation vibrations, intermediate MnO₅ distortions, and high-frequency oxygen stretching. These results establish GaMnO₃ as a mechanically, thermodynamically, and dynamically stable multiferroic candidate with coupled ferroic orders and multifunctional potential in spintronic, piezoelectric, and energy-related applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01150"},"PeriodicalIF":3.9,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural and optoelectronic properties of (Sc/N) and (Y/N) co-doped TiO2 rutile: A DFT study","authors":"Beloufa Nabil ,&nbsp;Bekheira Samir ,&nbsp;Otmane Cherif Abdelillah ,&nbsp;Hachemaoui Anouar ,&nbsp;Khatir Radja ,&nbsp;OuledAli Mohammed","doi":"10.1016/j.cocom.2025.e01146","DOIUrl":"10.1016/j.cocom.2025.e01146","url":null,"abstract":"<div><div>This manuscript investigates the structural, electronic, and optical properties of Ti_1-xA_xB_yO_2-y (A = Sc, Y, and B = N with x = 0.0625 and y = 0.03125). The study employs the FP-LAPW method within the Wien2k code, utilizing density functional theory (DFT). Exchange and correlation potentials are treated with the generalized gradient approximation (GGA) and Becke-Johnson modified by Tran-Blaha (TB-mBJ) approaches. The structural results for pure TiO₂ are in agreement with available data. Lattice parameters (a₀ and c) increase when TiO₂ is co-doped with Sc/N and Y/N, while compressibility modulus B decreases compared to pure TiO₂. All calculated formation energies are negative, indicating thermodynamic stability for the compounds.</div><div>The study of electronic properties shows that all of these compounds have a direct gap at the high-symmetry point Г. When Sc/N and Y/N are added, impurity energy levels form above the top of the valence band, reducing the gap energy. Analysis of the optical spectra reveals that both pure TiO₂ and TiO₂ co-doped with Sc/N and Y/N exhibit enhanced absorption in the ultraviolet, indicating that these compounds are suitable for use in UV photo catalysis.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01146"},"PeriodicalIF":3.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158349","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":"Unveiling the thermoelectric potential of Ag3AuSeS: A first-principles approach toward efficient energy conversion","authors":"M.M. Rabbi ,&nbsp;Mst.A. Khatun","doi":"10.1016/j.cocom.2025.e01147","DOIUrl":"10.1016/j.cocom.2025.e01147","url":null,"abstract":"<div><div>The structural, mechanical, electronic, optical, and thermoelectric properties of the quaternary chalcogenide Ag₃AuSeS were systematically investigated using density functional theory combined with Boltzmann transport calculations. The negative formation and cohesive energies, together with the elastic constants and phonon spectra, confirm the thermodynamic, mechanical, and dynamical stability of the compound. The material is ductile in nature and exhibits a low Debye temperature (184 K), indicating favorable phonon scattering. Electronic structure analysis shows that Ag₃AuSeS is a direct band gap semiconductor (1.22 eV) with light electron and moderate hole effective masses, suggesting efficient charge transport. The optical response displays a sharp absorption edge near 1.20 eV and strong absorption in the ultraviolet region, supporting its suitability for optoelectronic applications. Importantly, the compound demonstrates an ultralow lattice thermal conductivity of 0.17 Wm⁻¹K⁻¹at 900 K, combined with a large Seebeck coefficient (∼1550 μVK⁻¹ at 300 K), resulting in a figure of merit that rises from 0.37 at 300 K to 0.85 at 900 K. These results establish Ag₃AuSeS as a promising, lead-free candidate for next-generation thermoelectric and optoelectronic devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01147"},"PeriodicalIF":3.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158350","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 X3BiN (X = Mg, Ca, Sr) anti-perovskites: Highly efficient thermo-electric materials in focus","authors":"Yuvraj ,&nbsp;Deo Prakash ,&nbsp;Keshav Deo Verma ,&nbsp;Naincy Pandit ,&nbsp;Tanuj Kumar ,&nbsp;Ajay Singh Verma","doi":"10.1016/j.cocom.2025.e01144","DOIUrl":"10.1016/j.cocom.2025.e01144","url":null,"abstract":"<div><div>We present physical properties of X₃BiN (X = Mg, Ca, Sr) anti-perovskites by using the full-potential augmented plane wave (FP-APW) approach within density functional theory (DFT), which is implemented in Wien2k simulation code. As per band structure studies have been found that these materials shows direct band gap at the Γ point with the values of 1.670 eV for Mg₃BiN, 1.331 eV for Ca₃BiN and 0.971 eV for Sr₃BiN. From the optical properties calculations, the refractive index values for Mg₃BiN, Ca₃BiN, and Sr₃BiN are 3.26, 2.68, and 2.64 at zero photon energy and the dielectric constant real part, <em>ε</em>₁(0) values are 10.64 for Mg₃BiN, 7.21 for Ca₃BiN, and 7.01 for Sr₃BiN at zero frequency. To ensure the structural stability of these materials, Pugh's ratio is calculated and observed that Mg₃BiN and Ca₃BiN show the brittleness and Sr₃BiN shows the ductile nature. For the application point of view, we have analysed thermoelectric properties by using the BoltzTrap simulation code. The results show that p-type conduction is dominant and figure of merit (ZT) values are 0.98, 0.93, and 0.91 for Mg₃BiN, Ca₃BiN, and Sr₃BiN, respectively, at 600 K. These high ZT values suggest they are promising candidates for efficient next-generation thermoelectric devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01144"},"PeriodicalIF":3.9,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, elastic, electronic, optical, and thermodynamic properties of XBRh3 (X = Sc, Y, La) compounds","authors":"L. Refice ,&nbsp;A. Benamer ,&nbsp;A. Bouhemadou ,&nbsp;M. Radjai ,&nbsp;A. Abbassi","doi":"10.1016/j.cocom.2025.e01142","DOIUrl":"10.1016/j.cocom.2025.e01142","url":null,"abstract":"<div><div>First-principles computations were used to examine the structural, elastic, electronic, and thermal characteristics of XBRh₃ (X = Sc, Y, La) perovskites. LDA and GGA approaches were used to model the exchange-correlation effects. The predicted relaxed lattice parameters agree with available measurements and theoretical data. The elastic parameters and associated characteristics of single- and polycrystal were predicted. The energy band dispersions and density of states diagrams were evaluated. Several physical parameters' temperature and pressure dependences were assessed using Debye's quasi-harmonic approximation.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01142"},"PeriodicalIF":3.9,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118222","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}