Solid State Communications最新文献

(MgO)42 nanocluster: A UV active magic cluster in the (MgO)6n (n = 1–9) series under DFT investigation

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-30 DOI: 10.1016/j.ssc.2024.115783

Bijal R. Mehta , Esha V. Shah , Sutapa Mondal Roy , Debesh R. Roy

{"title":"(MgO)42 nanocluster: A UV active magic cluster in the (MgO)6n (n = 1–9) series under DFT investigation","authors":"Bijal R. Mehta , Esha V. Shah , Sutapa Mondal Roy , Debesh R. Roy","doi":"10.1016/j.ssc.2024.115783","DOIUrl":"10.1016/j.ssc.2024.115783","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the electronic and optical properties of alkaline-earth magnesium oxide nanocluster series, namely (MgO)<sub>6n</sub> (n = 1 to 9). As the number of (MgO)<sub>6</sub> nanocluster unit increases in the (MgO)<sub>6n</sub> series, the electronic and optical behavior attributes a striking zigzag pattern. The analysis of energy gain in these clusters reveal a notably stable ‘magic’ nanocluster, namely, (MgO)<sub>42</sub>. Additionally, our findings uncover UV-B active optical transitions in the (MgO)<sub>42</sub> magic nanocluster, suggesting its promising potential for possible applications in optoelectronics. Further, the analysis of infrared spectra of the (MgO)<sub>42</sub> magic nanocluster, combined with electronic properties by cluster simulation, provides novel insights into its prospective synthesis. The promising properties of ultra-violet B active (MgO)<sub>42</sub> nanocluster may further be explored for its low-dimensional customized assembled materials. Overall, the present study advances the fundamental understanding of sub-nanoscale MgO clusters, facilitating tailored design and versatile application across various technological domains.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115783"},"PeriodicalIF":2.1,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and optimization of cubic shaped magnetite nanoparticles by one-step ultrasound irradiation process

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-29 DOI: 10.1016/j.ssc.2024.115772

Md. Nasir Uddin , Shamsun Alam , Harinarayan Das

{"title":"Synthesis and optimization of cubic shaped magnetite nanoparticles by one-step ultrasound irradiation process","authors":"Md. Nasir Uddin , Shamsun Alam , Harinarayan Das","doi":"10.1016/j.ssc.2024.115772","DOIUrl":"10.1016/j.ssc.2024.115772","url":null,"abstract":"<div><div>An effective and speedy environmentally friendly method of ultrasonic irradiation was developed to synthesize highly crystalline monodisperse magnetite nanocubes with uniform particle size. To synthesize magnetite nanocubes, a cost-effective and non-toxic metal salt (FeSO<sub>4</sub>.7H<sub>2</sub>O) was used as reactant. The study examined the impact of sonication times (30, 45, 75, and 105 min) on particle size and morphology to determine the optimal duration and also compared significant properties of the Fe<sub>3</sub>O<sub>4</sub> NPs in details. XRD confirmed the cubic spinel structure of magnetite. FTIR elucidated surface absorption characteristics, and UV-spectroscopy determined electronic transitions and indicated a minimum absorption wavelength of 224 nm. EDX provided elemental composition information, while TEM showed that the nanoparticles were most uniform and cubic at 75 min. The size of the Fe<sub>3</sub>O<sub>4</sub> NPs was controlled in the range from 42.13 to 74.87 nm based on the different time periods used in this synthesis process. The magnetization value was found to be particle size dependent which was studied by vibrating sample magnetometer (VSM). A high magnetization value of 48.99 emu/g was obtained for the Fe<sub>3</sub>O<sub>4</sub> NPs sample sonicated for 75 min. The integration of these techniques, along with particle size analysis, enabled a comprehensive understanding of the synthesized nanoparticles and considered them as prospective materials for several applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115772"},"PeriodicalIF":2.1,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142759061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of Al doping on the magnetic, magneto-structural, and magnetocaloric properties of Ni-Mn-In Heusler alloys

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-26 DOI: 10.1016/j.ssc.2024.115767

Milad Arman , Farzad Shahri , Reza Gholamipour , Sajad Sohrabi

{"title":"Effect of Al doping on the magnetic, magneto-structural, and magnetocaloric properties of Ni-Mn-In Heusler alloys","authors":"Milad Arman , Farzad Shahri , Reza Gholamipour , Sajad Sohrabi","doi":"10.1016/j.ssc.2024.115767","DOIUrl":"10.1016/j.ssc.2024.115767","url":null,"abstract":"<div><div>The present study aimed at investigating the effect of Al doping (0–1.5 at. %) on the magnetic, magneto-structural, and magnetocaloric properties of the Ni<sub>50</sub>Mn<sub>34</sub>In<sub>16</sub> Heusler alloy with diameters of 2 mm prepared using a suction-casting technique. X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), and magnetic force microscopy (MFM) were employed to identify the structure, microstructure, and magnetic domain distribution of the samples. Also, phase transformation behavior was characterized using differential scanning calorimetry (DSC) across a temperature range of 200–350 K. A SQUID Quantum Design MPMS®3 was employed to evaluate the thermo-magnetic properties of the samples during heating and cooling cycles between 175 and 375 K under a constant magnetic field of 2 T. Finally, A cryostat-equipped vibrating sample magnetometer (VSM) was used to analyze the magnetic and magnetocaloric properties around the magneto-structural and magnetic phase transition temperature, up to a magnetic field of 1.75 T. Based on the results obtained, it was shown that doping 0.5 at. % Al increases magnetization, magnetic entropy change (<span><math><mrow><mrow><mo>Δ</mo><msub><mi>S</mi><mi>M</mi></msub></mrow><mo>)</mo></mrow></math></span> and adiabatic temperature change (<span><math><mrow><mrow><mo>Δ</mo><msub><mi>T</mi><mrow><mi>a</mi><mi>d</mi></mrow></msub></mrow><mo>)</mo></mrow></math></span> to 79 emu/g, 3.86 J/kg.K, and 1.14 K respectively, which can be attributed to the pre-martensitic phase transformation. However, by further Al substitution up to 1.5 at. %, the magneto-structural transformation temperatures shift toward higher values, while magnetization, <span><math><mrow><mo>Δ</mo><msub><mi>S</mi><mi>M</mi></msub></mrow></math></span>, and <span><math><mrow><mo>Δ</mo><msub><mi>T</mi><mrow><mi>a</mi><mi>d</mi></mrow></msub></mrow></math></span> decrease.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115767"},"PeriodicalIF":2.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Magnetic property of CuTa2-xSbxO6

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-26 DOI: 10.1016/j.ssc.2024.115768

Tadeusz Groń , Marcin Fijałkowski , Grażyna Dąbrowska , Elżbieta Filipek , Bogdan Sawicki , Piotr Urbanowicz

引用次数: 0

The effects of Cobalt doping on the structural, electronic, magnetic, and thermodynamic characteristics of the L10-FeNi alloy: First-principle calculations

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-26 DOI: 10.1016/j.ssc.2024.115769

Zineb Zine , Nassima Meftah , Bahmed Daoudi , Faical chemam

{"title":"The effects of Cobalt doping on the structural, electronic, magnetic, and thermodynamic characteristics of the L10-FeNi alloy: First-principle calculations","authors":"Zineb Zine , Nassima Meftah , Bahmed Daoudi , Faical chemam","doi":"10.1016/j.ssc.2024.115769","DOIUrl":"10.1016/j.ssc.2024.115769","url":null,"abstract":"<div><div>This study conducts a computational analysis employing density functional theory (DFT) to investigate the effects of Cobalt doping as substitutional defects on the structural, electronic, magnetic, and thermodynamic characteristics of the L <span><math><mrow><msub><mn>1</mn><mn>0</mn></msub><mo>−</mo></mrow></math></span> FeNi alloy. The aim of this study was to explore their potential applications as alternatives to rare-earth permanent magnets. Two types of substitutional Co-doping (O<sub>Ni</sub>/O<sub>Fe</sub>) in the Ni/Fe-site of the parent alloy have been investigated. The computed formation energy indicates that the incorporation of cobalt defects increases the structural stability of tetragonally distorted L<sub>10</sub>FeNi via Co-doping. The results we obtained demonstrate that the FeNi:Co (O<sub>Ni</sub>) in the L<sub>10</sub>-structure has a large enhancement in magnetic moments and saturation magnetization (M<sub>s</sub>), whereas for the FeNi:Co (O<sub>Fe</sub>), has a small reduction in M<sub>s</sub>. Furthermore, reducing the concentration of cobalt in L<sub>10</sub> FeNi:Co alloys is advantageous in diminishing the volumetric thermal expansion coefficient, consequently lowering the Debye temperature and weakening atom interactions. Therefore, Co-substituted FeNi alloys hold promise as potential candidates for rare-earth-free permanent magnets.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115769"},"PeriodicalIF":2.1,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747453","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Gamma-ray induced luminescence from diamonds

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-26 DOI: 10.1016/j.ssc.2024.115770

Toshihiro Nakamura , Tomoaki Nishimura , Kazuo Kuriyama , Tohru Nakamura , Atsushi Kinomura

引用次数: 0

Optical response of WSe2-based vertical tunneling junction 基于 WSe2 的垂直隧道结的光学响应

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-24 DOI: 10.1016/j.ssc.2024.115756

K. Walczyk , G. Krasucki , K. Olkowska-Pucko , Z. Chen , T. Taniguchi , K. Watanabe , A. Babiński , M. Koperski , M.R. Molas , N. Zawadzka

引用次数: 0

Inspecting the structural stability, magneto-opto-electronic, and transport characteristics of half-metallic ferromagnets double perovskite oxide (Sr2MoSbO6): A DFT study

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-23 DOI: 10.1016/j.ssc.2024.115763

Nazia Iram , Dalia Fouad , Ramesh Sharma , Abhinav Kumar

{"title":"Inspecting the structural stability, magneto-opto-electronic, and transport characteristics of half-metallic ferromagnets double perovskite oxide (Sr2MoSbO6): A DFT study","authors":"Nazia Iram , Dalia Fouad , Ramesh Sharma , Abhinav Kumar","doi":"10.1016/j.ssc.2024.115763","DOIUrl":"10.1016/j.ssc.2024.115763","url":null,"abstract":"<div><div>The structural, elastic, mechanical, electronic, thermoelectric, and magnetic properties of the double perovskite Sr<sub>2</sub>MoSbO<sub>6</sub> have investigated in this manuscript using Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) with an enhanced Trans Blaha modified Becke Johnson potential (TB-mBJ) approach. Through electro-magnetic and elastic exploration, we have determined that this compound is semiconductor, ferromagnetic, and brittle. Strong hybridisation between the Mo and Sr-d orbitals was seen in the Density of states (DOS) results, which, according to their relative quantities, supports the two states' ionic nature. The Mo atoms contribute significantly to the overall magnetic moment, which is 3.0 μB in total. The semiconducting nature of Sr<sub>2</sub>MoSbO<sub>6</sub> is confirmed by the calculation of the overall electronic parameters. Calculations of thermodynamic parameters for temperature ranges of 0–1200 K and pressure ranges of roughly 0–30 GPa show good agreement between theoretical and experimental data. The DFT Boltzmann transport equations have been used to compute thermoelectric properties in relation to temperature and chemical potential. The p-type character of Sr<sub>2</sub>MoSbO<sub>6</sub> is identified by positive values of the Seebeck coefficient. The power factor (PF), Seebeck coefficient (S), figure of merit (ZT), electrical conductivity, and lattice thermal conductivity were also calculated. It was discovered that this perovskite had a merit figure that was almost equal to one, a very high Seebeck coefficient, and strong electrical conductivity—all of which are consistent with its semiconductor nature. These findings suggest a substance with a great deal of promise for thermoelectrical uses. The results are taken into consideration for future experiments and may be future candidates for spintronics applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115763"},"PeriodicalIF":2.1,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural, elastic, and opto-electronic conduct of half Heusler Li(Ca, Mg, Zn)N alloys: Ab initio computation

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-22 DOI: 10.1016/j.ssc.2024.115765

Mohammed Miri , Younes Ziat , Hamza Belkhanchi , Youssef Ait El Kadi

{"title":"Structural, elastic, and opto-electronic conduct of half Heusler Li(Ca, Mg, Zn)N alloys: Ab initio computation","authors":"Mohammed Miri , Younes Ziat , Hamza Belkhanchi , Youssef Ait El Kadi","doi":"10.1016/j.ssc.2024.115765","DOIUrl":"10.1016/j.ssc.2024.115765","url":null,"abstract":"<div><div>In this study, we investigated the half-Heusler semiconductor Li<em>Y</em>N (<em>Y</em> = <em>Ca, Mg and Zn</em>) under pressure using DFT implemented in Wien2k to find materials more suitable for optoelectronic applications. At a pressure of 10 GPa, we observe a transition in bandgap type for LiCaN and LiMgN, from indirect to direct bandgaps for LiCaN, and from direct to indirect for LiMgN. This transition was determined by analyzing the critical points of the valence and conduction bands, as well as the associated wave vectors, via electronic band structure calculations. For LiZnN, on the other hand, the band gap remains direct at 10 GPa, confirming the stability of this compound's optical character under pressure. The gap energy values increase with increasing pressure in percentages 16.8 %, 17.9 % and 81.4 % for LiCaN, LiMgN and LiZnN, respectively. The elements studied have cubic structures with three main elastic coefficients: C<sub>11</sub>, C<sub>12</sub> and C<sub>44</sub>. These constants, which are key to understanding material stabilities, vary with increasing pressure. Optical properties such as the imaginary and real parts of the dielectric complex function, absorption coefficient, reflectivity and refractive index are calculated and described in detail.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115765"},"PeriodicalIF":2.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142747575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Improved structural calculations of bulk and monolayer TaX2 (X = S, Se) using DFT-D, and comparison of their electronic and elastic properties 利用 DFT-D 改进块体和单层 TaX2（X = S、Se）的结构计算，并比较其电子和弹性特性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-11-22 DOI: 10.1016/j.ssc.2024.115762

Masoume Mansouri , Abdol-Mohammad Ghalambor Dezfuli , Hamdollah Salehi

{"title":"Improved structural calculations of bulk and monolayer TaX2 (X = S, Se) using DFT-D, and comparison of their electronic and elastic properties","authors":"Masoume Mansouri , Abdol-Mohammad Ghalambor Dezfuli , Hamdollah Salehi","doi":"10.1016/j.ssc.2024.115762","DOIUrl":"10.1016/j.ssc.2024.115762","url":null,"abstract":"<div><div>In recent decades, transition metal dichalcogenides have emerged as promising platforms for integrating electronic and optical properties in both bulk and monolayer forms. Among these, TaX<sub>2</sub> (X = S, Se) materials exhibit significant characteristics such as charge density waves, strong optical responses, and superconducting behavior, making them suitable for flexible electronics, photonics, and energy storage. This study provides a detailed calculation of van der Waals forces' effects on the structural, elastic, and electronic properties of bulk and monolayer TaX<sub>2</sub>, utilizing the DFT-D method and comparing results with LDA and GGA approximations. DFT-D calculations reveal that the lattice constants of bulk TaS<sub>2</sub> and TaSe<sub>2</sub> differ from experimental values by only 0.54 % and 0.13 %, respectively, indicating a more accurate estimation than LDA and GGA. The bulk TaX<sub>2</sub> band structure shows overlapping conduction and valence bands near the Fermi level, suggesting metallic properties. However, transitioning to monolayer structures eliminates this overlap and modifies the band positions, affecting the band gap and orbital characters. The DFT-D calculations yield band gaps of 0.72 eV for monolayer TaS<sub>2</sub> and 0.64 eV for TaSe<sub>2</sub>. Furthermore, mechanical analysis confirms the structural stability of TaX<sub>2</sub> in both bulk and monolayer forms, as verified by the Born stability criterion. Elastic constant calculations, alongside the extraction of Bulk and Shear moduli using Pugh's law (G/B < 0.571), indicate that both bulk and monolayer TaX<sub>2</sub> have flexible structures.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115762"},"PeriodicalIF":2.1,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142704186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0