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DFT investigation of half-metallic ferromagnetic rare earth based spinels mgHo_(2)Z_(4)(Z=S,Se)

Journal of Rare Earths 2024年第1期42卷 121-128,I0005页

作者： maiza Zanib mumtaz manzoor n.A.noor m.Waqas Iqbal mazia Asghar H.H.Hegazy A.Laref Department of Physics Riphah International UniversityLahore CampusPakistan Research Centre for Advanced materials Science King Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics Faculty of ScienceKing Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of Physics and Astron.m. College of ScienceKing Saud UniversityRiyadh11451Saudi Arabia

Half-metallic ferromagnetism,mechanical as well as thermoelectric properties for rare earth-based spinels mgHo_(2)Z_(4)(Z=S,Se)were investigated using density functional theory(DFT).Structural optimization was done with Perdew-Burke-Ehrenzorf(PBE)sol-generalized gradient approximation(GGA)to calculate the lattice constant of both spinels comparable to experimental *** addition,Born stability criteria and negative formation energy show that our studied spinels are also structurally and dyn.m.cally stable in the cubic *** ferromagnetic(Fm)state stability,we also calculated the energy differences among Fm,antiferromagnetic(AFm),and non.m.gnetic(nm)***,Curie temperatures of ferromagnetic phases were also *** used Trans-Blaha improved BeckeJohnson(TB-mBJ)potential functional for electronics as well as magnetic characteristics,which lead to the consistent explanation of half-metallic ferromagnetism,representing the whole band-occupancy in.m.terial with exact detail of density of states(DOS).The stable Fm state was examined in spinels due to the exchange splitting of Ho cation consisting of p-d hybridizations compatible with the result achieved for electronics band structure and ***,spin.m.gnetic moment was explained in terms of anion,cation,and sharing charge on studied *** addition,the calculated thermoelectric properties clearly show that operation range of these systems may be utilized by future experimental works for identifying the potential applications of these systems.

关键词： Ho-based spinels DFT simulations mechanical parameters Electronic properties Hm ferromagnetism Figure of merit

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Cr-induced fusion reactions to synthesize superheavy elements

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nuclear Science and Techniques 2024年第5期35卷 122-130页

作者： S.madhu H.C.manjunatha n.Sowmya B.m.Rajesh L.Seenappa R.S.Susheela Department of Physics R V College of EngineeringBangalore 560074India Visvesvaraya Technological University BelagaviKarnataka 590018India Department of Physics Government First Grade CollegeSrinivasapurKarnataka 563135India Department of Physics Government First Grade CollegeDevanahallyKarnataka 562110India Department of Physics Government First Grade CollegeMulbagalKarnataka 563131India Department of Physics Government First Grade collegeNanjangudOoty RoadMysore 571301India

We investigated ^(50,52-54)Cr-induced fusion reactions for the synthesis of the superheavy element in the 104≤Z≤122 *** cross sections produced in this investigation using ^(54)Cr projectiles were compared with those obtained in prior *** estimated cross sections from this analysis are consistent with the findings of prior *** the current study,the predicted cross section was found to be 42fb at 236 meV for ^(53)Cr+^(243)Am,23.2 fb at 236 meV for ^(54)Cr+^(247)Cm,95.6 fb at 240 meV for ^(53)Cr+248Bk,and 1.33 fb at 242 meV for ^(53)Cr+***,these projected cross sections with excitation energy and beam energy will be useful in future Cr-induced fusion reaction investigations.

关键词： Fusion cross sections Compound nucleus formation probability Survival probability Evaporation residue cross sections

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First-principles calculations to investigate structural,electronic,magnetic,optical and thermodyn.m.c properties of RE_(2)Rh_(3)Ge(RE=Pr,Sm)

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Journal of Rare Earths 2024年第7期42卷 1385-1393,I0007页

作者： A.Ezaier R.masrour m.Hamedoun J.Kharbach A.Rezzouk A.Hourmatallah n.Benzakour K.Bouslykhane Laboratory of Solid Physics Faculty of Sciences Dhar El MehrazSidi Mohamed Ben Abdellah UniversityBP 1796FezMorocco Equipe de Physique du Solide LaboratoiresLIPIEcole Normale SupérieureBensoudaFèsMorocco

In this paper,we analyzed the physical characteristics of the ternary alloys RE_(2)Rh_(3)Ge(RE=Pr and Sm)using the first principles calculation based on functional density theory integrated in the Wien2k *** calculated formation energies of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are−5.3827 and−5.2782 eV/atom,respectively,showing that these alloys may exist *** results of the band structure and density of states indicate that all of the compounds tested are magnetic metals,and their magnetism is mostly related to the contribution of Pr and Sm *** total magnetic moments of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are 4.07245 and 11.16161μB/f.u,*** parameters such as heat capacity at constant pressure,entropy,Debye temperature,lattice volume,compressibility coefficients,and Grüneisen parameter alloys were calculated using the Gibbs algorithm and studied in depth over a large temperature range of 0-900 *** Debye temperature increases with increasing pressure and decreases with decreasing ***,the Debye temperatures calculated at p=0 GPa and T=300 K are equal to be 342 and 322 K for Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge,*** optical characteristics such as the real and imaginary portions of the dielectric function,the absorption coefficient,the energy-loss function,and the refractive index were investigated and discussed in.m.re depth.

关键词： magnetic metals Functional density theory Density of states magnetic moment Optical and thermodyn.m.c properties Rare earths

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Soil organic carbon stocks in native forest of Argentina:a useful surrogate for mitigation and conservation planning under climate variability

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Ecological Processes 2024年第1期13卷 3-24页

作者： Pablo L.Peri Juan Gaitán.m.tías mastrangelo marcelo nosetto Pablo E.Villagra Ezequiel Balducci martín Pinazo Roxana P.Eclesia alejandra Von Wallis Sebastián Villarino Francisco alaggia marina González Polo Silvina manrique Pablo A.meglioli Julián Rodríguez-Souilla martín.m.naco Jimena E.Chaves Ariel medina Ignacio Gasparri Eugenio alvarez Arnesi maría Paula Barral Axel von.m.ller norberto m.Pahr Josefina Uribe Echevarria Pedro Fernández marina morsucci Dardo López Juan.m.nuel Cellini Leandro alvarez Ignacio Barberis Hernán Colomb Ludmila La manna Sebastián Barbaro Cecilia Blundo Ximena Sirimarco Laura Cavallero Gualberto Zalazar Guillermo martínez Pastur Instituto nacional de Tecnología Agropecuaria (InTA) Universidad nacional de la Patagonia Austral (UnPA) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Universidad nacional de Luján Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Grupo de Estudio de Agroecosistemas y Paisajes Rurales (GEAP) Universidad Nacional de Mar del Plata Consejo Nacional de Investigaciones Científicas y Técnicas(CONICET ) CCT San Luis Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Instituto Argentino de nivología Glaciología y Ciencias Ambientales (IANIGLA) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Universidad Nacional de Cuyo Instituto de Investigaciones en Biodiversidad y medioambiente (InIBIOmA) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Instituto de Investigaciones en Energía no Convencional CCT Salta-JujuyConsejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Laboratorio de Recursos Agroforestales Centro Austral de Investigaciones Científicas (CADIC) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Dirección nacional de Bosques Ministerio de Ambiente y Desarrollo Sostenible de la Nación Instituto de Ecología Regional Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET )Universidad Nacional de Tucumán Universidad nacional de Rosario Instituto de Investigaciones en Ciencias Agrarias de Rosario Centro Científico Tecnológico CONICET Grupo de Estudio de Agroecosistemas y Paisajes Rurales (GEAP) Universidad Nacional de Mar del Plata Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET ) Laboratorio de Investigaciones en.m.deras (LImAD) Universidad Nacional de La Plata (UNLP) Administración de Parques nacionales (APn) Parque Nacional Los Alerces Centro de Estudios Ambientales Integrados (CEAI) Universidad Nacional de la Patagonia San Juan Bosco (UNPASJB) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET )

Background The nationally determined contribution（nDC） presented by Argentina within the framework of the Paris Agreement is aligned with the decisions made in the context of the United nations Framework Conven-tion on Climate Change（UnFCCC） on the reduction of emissions derived from deforestation and forest degradation, as well as forest carbon conservation（REDD+）. In addition, climate change constitutes one of the greatest threats to forest biodiversity and ecosystem services. However, the soil organic carbon（SOC） stocks of native forests have not been incorporated into the Forest Reference Emission Levels calculations and for conservation planning under cli-mate variability due to a lack of information. The objectives of this study were:（i） to model SOC stocks to 30 cm of native forests at a national scale using climatic, topographic and vegetation as predictor variables, and（ii） to relate SOC stocks with spatial–temporal remotely sensed indices to determine biodiversity conservation concerns due to threats from high inter-annual climate *** We used 1040 forest soil samples（0–30 cm） to generate spatially explicit estimates of SOC native forests in Argentina at a spatial resolution of approximately 200 m. We selected 52 potential predictive environmental covari-ates, which represent key factors for the spatial distribution of SOC. all covariate maps were uploaded to the Google Earth Engine cloud-based computing platform for subsequent modelling. To determine the biodiversity threats from high inter-annual climate variability, we employed the spatial–temporal satellite-derived indices based on Enhanced Vegetation Index（EVI） and land surface temperature（LST） images from Landsat *** SOC model（0–30 cm depth） prediction accounted for 69% of the variation of this soil property across the whole native forest coverage in Argentina. Total mean SOC stock reached 2.81 Pg C（2.71–2.84 Pg C with a probability of 90%） for a total area of 460,790 km2,

关键词： Soil organic carbon Biodiversity native forest Climate change mitigation modelling Resilience

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A Tutorial on Federated Learning from Theory to Practice:Foundations,Software Frameworks,Exemplary Use Cases,and Selected Trends

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IEEE/CAA Journal of Automatica Sinica 2024年第4期11卷 824-850页

作者： m.Victoria Luzón nuria Rodríguez-Barroso alberto Argente-Garrido Daniel Jiménez-López Jose m.moyano Javier Del Ser Weiping Ding Francisco Herrera Department of Software Engineering Andalusian Research Institute in Data Science and Computational Intelligence(DaSCI)University of GranadaGranada 18071Spain Department of Computer Science and Artificial Intelligence Andalusian Research Institute in Data Science and Computational Intelligence(DaSCI)University of GranadaGranada 18071Spain Department of Communications Engineering University of the Basque Country(UPV/EHU)and also with TECNALIABasque Research&Technology Alliance(BRTA)Spain School of Information Science and Technology Nantong UniversityNantong 226019China

When data privacy is imposed as a necessity,Federated learning(FL)emerges as a relevant artificial intelligence field for developing machine learning(mL)models in a distributed and decentralized *** allows mL models to be trained on local devices without any need for centralized data transfer,thereby reducing both the exposure of sensitive data and the possibility of data interception by malicious third *** paradigm has gained momentum in the last few years,spurred by the plethora of real-world applications that have leveraged its ability to improve the efficiency of distributed learning and to accommodate n.m.rous participants with their data *** virtue of FL,models can be learned from all such distributed data sources while preserving data *** aim of this paper is to provide a practical tutorial on FL,including a short methodology and a systematic analysis of existing software ***,our tutorial provides exemplary cases of study from three complementary perspectives:i)Foundations of FL,describing the main components of FL,from key elements to FL categories;ii)Implementation guidelines and exemplary cases of study,by systematically examining the functionalities provided by existing software frameworks for FL deployment,devising a methodology to design a FL scenario,and providing exemplary cases of study with source code for different mL approaches;and iii)Trends,shortly reviewing a non-exhaustive list of research directions that are under active investigation in the current FL *** ultimate purpose of this work is to establish itself as a referential work for researchers,developers,and data scientists willing to explore the capabilities of FL in practical applications.

关键词： Data privacy distributed machine learning federated learning software frameworks

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Ferroelectricity Induced by Oxygen Vacancies in Rhombohedral ZrO_(2) Thin Films

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Energy & Environmental materials 2024年第1期7卷 229-237页

作者： Veniero Lenzi José P.B.Silva Břetislav Šmíd Vladimir matoín Cosmin.m.Istrate Corneliu Ghica Judith L.macmanus-Driscoll Luís marques Physics Center of minho and Porto Universities(CF-Um-UP) University of MinhoCampus de Gualtar 4710-057Braga Portugal Laboratory of Physics for materials and Emergent Technologies LapMETUniversity of Minho4710-057Braga Portugal Department of Surface and Plasma Science Faculty of Mathematics and PhysicsCharles UniversityV Holešovičkách 218000Prague 8 Czech Republic national Institute of materials Physics 105 bis Atomistilor 077125Magurele Romania Department of materials Science and metallurgy 27 Charles Babbage Rd.Cambridge CB3 OFSUK

Rhombohedral phase Hf_(x)Zr_(1.x)O_(2)(HZO,x from 0 to 1)films are promising for achieving robust ferroelectric polarization without the need for an initial wake-up pre-cycling,as is normally the case for the more commonly studied orthorhombic ***,a large spontaneous polarization observed in rhombohedral films is not fully understood,and there are also large discrepancies between experimental and theoretical *** this work,in rhombohedral ZrO_(2)thin films,we show that oxygen vacancies are not only a key factor for stabilizing the phase,but they are also a source of ferroelectric polarization in the *** is shown experimentally through the investigation of the structural properties,chemical composition and the ferroelectric properties of the films before and after an annealing at moderate temperature(400℃)in an oxygen environment to reduce the V_(o)concentration *** experimental work is supported by density functional theory(DFT)calculations which show that the rhombohedral phase is the most stable one in highly oxygen defective ZrO_(2)*** DFT calculations also show that V_(o)contribute to the ferroelectric *** findings reveal the importance of V_(o)for stabilizing rhombohedral ZrO_(2)thin films with superior ferroelectric properties.

关键词： charged defects ferroelectric polarization rhombohedral phase stability zirconia

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Astrophysical S-factor and reaction rate for 15n(p,γ)16O within the modified potential cluster model

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Chinese Physics C 2024年第4期48卷 130-145页

作者： S.B.Dubovichenko A.S.Tkachenko R.Ya.Kezerashvili n.A.Burkova B.m.Yeleusheva Fesenkov Astrophysical Institute 050020 AlmatyKazakhstan new York City College of Technology City University of New YorkBrooklyn11201 New YorkUSA Graduate School and University Center City University of New York10016 New YorkUSA al-Farabi Kazakh national University 050040 AlmatyKazakhstan

We study radiative p^(15)n capture on the ground state of ^(16)O at stellar energies within the framework of a modified potential cluster model(mPCm)with forbidden states,including low-lying *** investigation of the ^(15)n(p,γ0)^(16)O reaction includes the consideration of ^(3)S_(1) resonances due to E1 transitions and the contribution of the ^(3)P_(1) scattering wave in the p+^(15)n channel due to the ^(3)P_(1)→^(3)P_(0)m1 *** calculated the astrophysical low-energy S-factor,and the extrapolated S(0)turned out to be within 34.7−40.4 keV·*** important role of the asymptotic constant(AC)for the ^(15)n(p,γ0)16O process with interfering ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances is elucidated.A comparison of our calculation for the S-factor with existing experimental and theoretical data is addressed,and a reasonable agreement is *** reaction rate is calculated and compared with the existing *** has negligible dependence on the variation of AC but shows a strong impact of the interference of ^(3)S_(1)(312)and ^(3)S_(1)(962)resonances in reference to the CnO Gamow windows,especially at low *** estimate the contribution of cascade transitions to the reaction rate based on the exclusive experimental data from ***.C.85,065810(2012).The reaction rate enhancement due to the cascade transitions is observed from T_(9)>0.3 and reaches the maximum factor~1.3 at T_(9)=*** present the Gamow energy window and a comparison of rates for radiative proton capture reactions ^(12)n(p,γ)^(13)O,^(13)n(p,γ)^(14)O,^(14)n(p,γ)^(15)O,and ^(15)n(p,γ)^(16)O obtained in the framework of the mPCm and provide the temperature windows,prevalence,and significance of each process.

关键词： low and astrophysical energies p^(15)n system thermonuclear reaction rate potential cluster model CnO-cycle

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Association of Congenital Heart Defects (CHD) with Factors Related to maternal Health and Pregnancy in newborns in Puerto Rico

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Congenital Heart Disease 2024年第1期19卷 19-31页

作者： Yamixa Delgado Caliani Gaytan naydi Perez Eric miranda Bryan Colón.m.rales mónica Santos Biochemistry&Pharmacology Department San Juan Bautista School of MedicineCaguas00726Puerto Rico Hispanic alliance for Clinical and Translational Research University of Puerto Rico Medical Sciences CampusSan Juan00936Puerto Rico Department of Internal medicine University of Puerto Rico Medical Sciences CampusSan Juan00936Puerto Rico

Background:Given the pervasive issues of obesity and diabetes both in Puerto Rico and the broader United States,there is a compelling need to investigate the intricate interplay among body mass index(BmI),pregesta-tional,and gestational maternal diabetes,and their potential impact on the occurrence of congenital heart defects(CHD)during neonatal ***:Using the comprehensive System of Vigilance and Surveillance of Congenital Defects in Puerto Rico,we conducted a focused analysis on neonates diagnosed with CHD between 2016 and *** assessment encompassed a range of variables,including maternal age,gestational age,BmI,pregestational diabetes,gestational diabetes,hypertension,history of abortion,and presence of ***:A cohort of 673 patients was included in our *** average maternal age was 26 years,within a range of 22 to 32 *** mean gestational age measured 39 weeks,with a median span of 38 to 39 *** the 673 patients,274(41%)mothers gave birth to neonates diagnosed with *** this group,22 cases were linked to pre-gestational diabetes,while 202 were not;20 instances were associated with gestational diabetes,compared to 200 without;and 148 cases exhibited an overweight or obese BmI,whereas 126 displayed a normal ***:We identiﬁed a statistically signiﬁcant correlation between pre-gestational diabetes mellitus and the occurrence of ***,our analysis did not show a statistically signiﬁcant association between.m.ternal BmI and the likelihood of *** results may aid in developing effective strategies to prevent and manage CHD in neonates.

关键词： Congenital heart defects(CHD) obesisty maternal health diabetes body mass index(BmI)

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Gabor Analysis on Finite Product of Cyclic Groups

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Journal of mathematical Research with Applications 2024年第4期44卷 521-532页

作者： Jineesh THOmAS n.m.madhavan n.m.OOTHIRI Ajo JOSE Research Scholar of mathematics St.Thomas College Palai Professor and Principal Government Arts & Science College Idukki

We present a complete characterization of Gabor frame operators on finite dimensional Hilbert space L2（Γ）,where■and m1,m2,...,mpare positive *** notion of generalized B-modulation and generalized B-translation is ... 详细信息

关键词： Gabor frame Gabor frame operator modulation translation

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Towards Improving the Quality of Requirement and Testing Process in Agile Software Development: An Empirical Study

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Computers, materials and Continua 2024年第3期80卷 3761-3784页

作者： Ilays I. Hafeez Y. almashfi n. ali S. Humayun.m. Aqib m. alwakid G. University Institute of Information Technology Pir Mehr Ali Shah Arid Agriculture University Rawalpindi 46000 Pakistan Department of Software Engineering College of Computer and Information Sciences Jouf University Al Jouf 72388 Saudi Arabia School of Arts Humanities and Social Sciences University of Roehampton London SW15 5PJ United Kingdom Department of Computer Science College of Computer and Information Sciences Jouf University Al Jouf 72388 Saudi Arabia

Software testing is a critical phase due to misconceptions about ambiguities in the requirements during specification, which affect the testing process. Therefore, it is difficult to identify all faults in software. As requirement changes continuously, it increases the irrelevancy and redundancy during testing. Due to these challenges; fault detection capability decreases and there arises a need to improve the testing process, which is based on changes in requirements specification. In this research, we have developed a model to resolve testing challenges through requirement prioritization and prediction in an agile-based environment. The research objective is to identify the most relevant and meaningful requirements through semantic analysis for correct change analysis. Then compute the similarity of requirements through case-based reasoning, which predicted the requirements for reuse and restricted to error-based requirements. Afterward, the apriori algorithm mapped out requirement frequency to select relevant test cases based on frequently reused or not reused test cases to increase the fault detection rate. Furthermore, the proposed model was evaluated by conducting experiments. The results showed that requirement redundancy and irrelevancy improved due to semantic analysis, which correctly predicted the requirements, increasing the fault detection rate and resulting in high user satisfaction. The predicted requirements are mapped into test cases, increasing the fault detection rate after changes to achieve higher user satisfaction. Therefore, the model improves the redundancy and irrelevancy of requirements by more than 90% compared to other clustering methods and the analytical hierarchical process, achieving an 80% fault detection rate at an earlier stage. Hence, it provides guidelines for practitioners and researchers in the modern era. In the future, we will provide the working prototype of this model for proof of concept. Copyright © 2024 The Authors. Publ

关键词： agile software development case-based reasoning Requirement prediction semantic analysis software testing

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