Exchange Potential Research Articles

First-principles study of the structural, mechanical, electronic, optical, and elastic properties of non-toxic XGeBr3 (X=K, Rb, and Cs) perovskite for optoelectronic and radiation sensing applications

In this study, a comprehensive analysis of the structural, electronic, optical, and elastic properties of cubic perovskite structure XGeBr3(X=K,Rb,andCs) was carried out using GGA-PBE functional based density functional theory in CASTEP code. The simulated values of the lattice parameter were increased with the changing of X from K to Cs (a = 5.51 Å, 5.54 Å, and 5.59 Å respectively). All the compounds possessed direct band gaps and acquired values for the structures KGeBr3, RbGeBr3 and CsGeBr3 were 0.525 eV, 0.599 eV, and 0.708 eV, respectively. Furthermore, the atomic orbital's contribution to the formation of band structure was clarified thoroughly. The thermodynamic, as well as the mechanical stability, has been accomplished with the assurance of negative formation energy and Born-Huang approximation. In addition, a larger shearing modulus attained by CsGeBr3 manifests its strength. Moreover, all structures bear the proof of having ductility and existing central force inside the structures. Finally, the calculated anisotropic index notifies that all structures exhibit anisotropy with the trend of CsGeBr3 < RbGeBr3 < KGeBr3. This is also authenticated through the 3D anisotropy contour plot generated by utilizing ELATE software, which is for the first time in regard to the comparative scenario among them. With the investigation of the optical characteristics of the compounds XGeBr3, intriguing features such as broad absorption spectrum, high dielectric function and refractive index at zero photon's energy, and high conductivity have been affirmed accompanying the marginal value of loss function as well as reflectivity that elevates the probability of being employed in optoelectronic applications along with different absorber layers of tandem solar cells. In addition, these compounds could be used as radiation detectors since they have broad absorption at extreme ultraviolet rays.

Combining mBJ exchange potential and bootstrap kernel of TDDFT to compute optical spectra of solids

One of the fundamental challenges in calculating the optical properties of crystalline materials is the accurate description of exciton effects so as to make it computationally viable for studying large systems. We combine the modified Becke-Johnson (mBJ) exchange potential and bootstrap kernel (BSK) of time-dependent density functional theory (TDDFT) to compute the imaginary part of the dielectric function of a variety of semiconductors and insulators (Si, GaAs, NiO, TiO2, LiF, LiCl, SrTiO3 and NaMgF3). The results are compared with the experimental data available in the literature. We also compute their dielectric functions using the random phase approximations (RPA) to verify the effect of the BSK method on the optical spectra of these compounds. We conclude that TDDFT+BSK+mBJ calculations can determine the optical spectra of the solids in good agreement with the experimental data (except for small-energy gap materials such as Si and GaAs) with low computational cost, and using a fully ab initio procedure.

Thermal, optoelectronic and thermoelectric properties of inorganic double perovskites semiconductors Cs2(Sn, Pt, Te)I6 for application as intermediate-band solar cells

First-principle calculations using the Wien2k code and the GGA-mBJ exchange potential were used in the study of the thermodynamic, dynamic, chemical and elastic stability, as well as the electronic, optical and thermoelectric properties of Cs2(Sn, Pt, Te)I6. The presence of an intermediate band in Cs2(Sn, Pt, Te)I6 semiconductors confirmed by absorption peaks appeared at photon energy corresponding to the band gap enhances the efficiency of solar cells. The ideal band gap, high dielectric constants and optimal absorption make the double perovskites under study perform well in solar cells. The calculated minimum formation energy, Helmholtz free energy and phonon modes through the first Brillouin zone for the investigated Cs2(Sn, Pt, Te)I6 family confirm their thermal, thermodynamic and dynamic stability. The acoustic phonon contribution modes come from the Cs-6s and I-5p electrons, while the Pt-6s, Sn-5p, Te-5p and I-5p electrons participate in the optical phonon modes. The narrowness of the upper valence band and the band gap in the visible region for Cs2PtI6 advantage this double perovskite in energy harvesting. The geometric Goldschmidt tolerance factor value between 0.8 and 1.0 and octahedral factor 0.41 indicate that Cs2SnI6 double perovskite is more stable.

Biomechanical Effects of Hindfoot Alignment in Supination External Rotation Malleolar Fractures: A Human Cadaveric Model.

Pressure distribution in the ankle joint is known to be dependent on various factors, including hindfoot alignment. We seek to evaluate how hindfoot alignment affects contact pressures in the ankle joint in the setting of supination external rotation (SER) type ankle fractures. SER fractures were created in 10 human cadaver lower extremity specimens, simulating progressive stages of injury: without fracture (step 0), SER fracture and intact deltoid ligament (step 1), superficial deltoid ligament disruption (step 2), and deep deltoid ligament disruption (step 3). At each step, varus and valgus alignment was simulated by displacing the calcaneal tuberosity 7 mm medial or lateral. Each limb was axially loaded following each osteotomy at a static load of 350 N. The center of force (COF), contact area (CA), and peak contact pressure (PP) under load were measured, and radiographs of the ankle mortise were taken to analyze the medial clear space (MCS) and talar tilt (TT). The COF (5.3 mm, P = .030) and the CA (-188.4 mm2, P = .015) changed in step 3 in the valgus hindfoot alignment compared to baseline parameters, indicating the importance of deep deltoid ligament integrity in maintaining normal ankle joint contact stress in the valgus hindfoot. These changes were not seen in the setting of varus alignment (COF: 2.3 mm, P = .059; CA -121 mm2, P = .133). PP were found to not change significantly in either varus or valgus (varus: -4.9 N, P = .132; valgus: -4 N, P = .464).The MCS demonstrated widening in step 3 compared to step 2 (0.7 mm, P = .020) in both varus and valgus hindfoot. The TT increased significantly in step 3 in the valgus hindfoot (2.8 degrees, P = .020) compared to step 0. SER-IV fractures with valgus hindfoot alignment showed significant changes in pressure distribution and radiographic parameters when compared to SER-IV fractures with varus hindfoot alignment. Based on this cadaver modeling study, patients with SERIV fracture with varus hindfoot alignment and complete deltoid ligament lesion may not need fracture fixation, whereas those with valgus hindfoot alignment likely need fracture fixation.

Positioning marketing analytics for organisational agility in the ready-made garments industry in an emerging country context

ABSTRACT This study aimed to examine the complex forces that influence the adoption of marketing analytics in the ready-made garments (RMG) industry in an emerging country context. The forces for change and those that impede the adoption of marketing analytics in the industry were explored. We used Lewis’s Force Field Analysis framework to inform the research. Semi-structured interviews with managers, technology experts, and government officials were conducted using face-to-face and virtual meetings. The results reveal that RMG buyers’ demand, competitors, lack of employee performance, and climate change issues are central forces pushing for implementing marketing analytics in the industry. However, the lack of knowledge, interest, and technology-skilled people, high cost, employee resistance, privacy issues, high employee turnover, and government policies are significant impediments to marketing analytics adoption in the RMG industry. The theoretical, organisational, policy, and professional implications are then discussed. Theoretically, this study contributes by creating a conceptual framework using Lewin’s Force Field Analysis. In practical terms, this study suggests that marketing analytics in the Industry 4.0 era offers significant opportunities for businesses and policymakers to increase their flexibility, competitiveness and responsiveness.

A spin-injected ferroelectric tunnel junction based on spin-dependent screening theory

In this work, spin transport in ferroelectric tunnel junctions with composite barriers and magnetic electrodes is investigated theoretically using spin-dependent screening theory. The shape of the insulator barrier and the electronic structure of the ferromagnetic electrode inevitably affect the spin transport properties. Interestingly, we find that when the Fermi level approaches the bottom of the minority-spin band of the electrode, an approximately ±100% bidirectional spin-filtering effect can be realized due to the included exchange potential with an appropriate electronic band structure of electrodes. Additionally, electrically induced magnetic reconstruction would occur on the electrode surface due to spin-dependent band bending. Our study significantly deepens the current understanding of spin-dependent screening on metal surfaces and at metal/ferroelectric interfaces and provides a feasible method for achieving the interface magnetoelectric effect.

Comparison of frontal crash compatibility metrics between battery-electric and internal-combustion-engine passenger vehicles

Objective The objective of this study was to determine if there are any emerging issues related to battery-electric vehicles’ (BEVs’) geometry, force distribution, and extra weight that may make them more aggressive partners in front-to-front crashes through comparisons of stiffness metrics derived from crash tests. Methods We examined load cell wall data from the National Highway Traffic Safety Administration’s (NHTSA’s) New Car Assessment Program full-width frontal crash test at 56 km/h. Fourteen BEVs, ranging in class from small cars to large SUVs, were compared with 92 internal-combustion-engine (ICE) vehicles, ranging in class from small cars to midsize pickups. We selected vehicles based on the test results available in the NHTSA Vehicle Crash Test Database, and there were no tests of battery-electric (BE) pickups. Data included load-cell-wall force-time histories and longitudinal vehicle acceleration from the body structure. We constructed force-displacement diagrams and calculated static, dynamic, energy-equivalent, and initial front-end-stiffness metrics from load cell wall forces, vehicle acceleration, and static front-end crush measurements for each vehicle. Linear regression models were applied to the metrics for comparison between powertrains. Results BE cars and BE SUVs weighed more than their ICE counterparts, on average 369 kg and 286 kg more, respectively. Initial (200 mm and 400 mm), energy-equivalent and dynamic front-end-stiffness metrics, average height of force, and individual maximum forces, when compared with vehicle shadow, were not statistically different between powertrains. Static stiffness (p = 0.04) and initial stiffness (300 mm; p = 0.05) decreased for BEVs with greater shadow and increased with greater shadow for ICE vehicles. When controlling for vehicle shadow, dynamic crush was greater (p = 0.01), the percentage of center force was lower (p < 0.001), and maximum peak force was higher (p = 0.01) for BEVs compared with ICE vehicles. For the Kia Niro BEV and ICE pair, the 329 kg heavier BEV had a 165 mm longer crush distance, which resulted in lower forces and stiffness metrics compared with the traditional ICE counterpart. Conclusion Overall, this study indicates that current BEVs are not excessively aggressive in terms of stiffness metrics for frontal crash compatibility compared with ICE vehicles.

Improvement of thermal performance through nanofluids in industrial applications: A review on technical aspects

Nanofluids (NFs) have emerged as a transformative technology in industrial heat transfer applications due to their demonstrably superior thermal properties compared to conventional fluids. These engineered suspensions of nanoparticles in base fluids, including oil, ethylene glycol, or water exhibit significant enhancements in both conductive and convective heat transfer mechanisms. Their high surface area-to-volume ratio translates to exceptional heat exchange potential, making NFs ideally suited for real-world engineering applications. The performance of heat-transfer fluids may be greatly enhanced by NFs. This paper presents a summary to address the special properties of NFs, including their methods of synthesis, heat transfer processes, improvement of conduction and convection heat transfer, and maximizing heat exchange potential because of their high surface area relative to their volume. This paper also reviews the stability of NFs and the various methods to study their stability and their thermophysical characteristics. Finally, applications of NFs in various areas and industries are described, along with suggestions for future research that would encourage the rapid commercialization of NFs.

First-principles study of electronic and magnetic properties in site dependent Fe-doped chalcopyrite ZnSnAs2semiconductors: Comparison with those of Mn- and Cr-doped ZnSnAs2

The electronic and magnetic properties of Fe-doped ZnSnAs2 within chalcopyrite structures have been studied by first-principles calculations using the density functional theory (DFT) full-potential linearized augmented-plane-wave method and the plane-wave pseudopotential methods. The band gap of ZnSnAs2 was determined to be 0.816 eV using the modified Beck-Jonson (mBJ) exchange potential. When Fe dopants substitutionally replace Sn atoms, half-metallic ferromagnetism is observed in ZnSnAs2 where in the spin-down band at the Fermi level is entirely unoccupied. The magnetic exchange interaction between two Fe atoms substituting Zn and Sn sites in the supercell with different geometries has been studied. The total energy difference (ΔE) between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations suggests that Fe atom occupation of Zn sites in ZnSnAs2 leads to a predominantly AFM state, while the Fe atom occupation of Sn sites prefers the FM state.

Tunable opto-electronic and thermoelectric response of alkali based half-Heusler semiconductors AMgN (A = Rb, Cs) for sustainable energy: A computational approach

The quick depletion of energy sources and the resulting environmental consequences can be wisely addressed by investigating effective and environmentally friendly materials that have the capacity to convert wasted energy into electricity. This work reports on the thermoelectric features investigations of half Heusler materials, AMgN (A = Rb, Cs). The semi-empirical Boltzmann theory is used alongside the full potential linearized augmented plane wave plus local orbital method (FP-LAPW + lo) to conduct the research. The modified Becke-Johnson (mBJ) exchange potential by Trans-Blaha, the parameterized generalized gradient approximation (GGA) by Perdew-Bruke-Ernzerhof (PBE), and the local density approximation (LDA) proposed by Perdew and Wang (PW) are used to integrate the exchange–correlation energy/potential portion. The electronic band structure results show that RbMgN exhibits a direct energy band gap of 1.35 eV and CsMgN has an indirect energy band gap of 0.66 eV. The optical outcomes reveal that both compounds have absorption in the ultraviolet range, making them suitable for optoelectronic applications. The thermal conductivity,See-beck coefficient, electrical conductivity, power factor, and figure of merit (ZT) are calculated at 300 K, 700 K, and 1200 K temperatures in order to understand their thermoelectric nature. According to our computations, 300 K was the ideal value for the Seebeck coefficient for both materials. The Seebeck coefficient values for RbMgN were found to be better than those for CsMgN. The materials under consideration have the ZT parameter (ZT ∼ 1) calculations for both AMgN (A = Rb, Cs) revealing that all these materials could be useful for the thermoelectric applications and used as alternative green energy resources.

Evolution of nuclear shell structure in neutron-rich nuclei N=32 and N=34

This paper presents an overview of the experimental setup to study the structure of unstable nuclear isotopes in the region from 47Cl to 63V of the SEASTAR 3 project and the evolution of shell structure in neutron-rich nuclei N=32 and N=34. The first excited energies of Cl, Ar, and K isotopes around N=32, N=34 obtained from the SEASTAR 3 project were determined. The evolution of shell structure in neutron-rich nuclei N=32 và N=34 is explained by the contribution of tensor forces in addition to central and spin-orbit forces. The appearance of new magic neutron N=34 in 54Ca is explained due to proton-neutron tensor force that pulls neutron 0f5/2 lower than 1p1/2 level, leading to not only causes the spin inversion of neutrons at 1p1/2 and 0f5/2 levels and enlarges an energy gap between these levels. The change of proton and neutron energy levels in Cl, Ar, and K isotopes around N=32, N=34 driven by tensor force was also discussed in this article.

Gauge independent logarithms from inflationary gravitons

Dependence on the graviton gauge enters the conventional effective field equations because they fail to account for quantum gravitational correlations with the source which excites the effective field and with the observer who measures it. Including these correlations has been shown to eliminate gauge dependence in flat space background. We generalize the technique to de Sitter background for the case of the 1-loop graviton corrections to the exchange potential of a massless, minimally coupled scalar.

Macro modeling of composite shear wall with stiffened steel plates and infilled concrete

In high-rise buildings, traditional concrete shear walls have many limitations. This paper proposes a composite shear wall with stiffened steel plates and infilled concrete (CWSC), offering high bearing capacity, significant deformation capacity, and energy dissipation ability. The ductility coefficient ranges from 2.75 to 3.56, with an average ultimate drift ratio of 1/30, surpassing the 1/80 limit specified in the shear wall code. This paper also presents a macro model for CWSC based on experimental results. Studying the strain gauges in the steel plate reveals the stress mechanism in the composite shear wall, where the central region experiences shear forces while the corner regions undergo tension and compression. A comparison between the results of the macro model and existing experimental data demonstrates the ability of the model to accurately predict the hysteresis curve and seismic performance of CWSC. Likewise, a comparison of the macro model with hysteresis and skeleton curves from 15 different literature sources on composite shear walls shows that the macro model can effectively simulate the seismic performance of composite shear walls reported in previous studies. This confirms the applicability of the macro model.

Exploring the two-neutrino exchange potential

Quantum technologies and precision measurements could shed new light on the nature of neutrinos.

A systematic first-principles investigation of the structural, electronic, optical, thermodynamic and transport properties of lead-free pyrochlore oxides Q2Sb2O7 (Q= Be, Ca, Sr) for low-Cost energy applications

A systematic study has been performed on structural, optical and thermophysical properties of newly designed pyrochlore oxides Q2Sb2O7 (Q = Be, Ca, Sr) employing FP-LAPW based first-principles calculations. The GGA approach was used to treat exchange and correlation potentials. The investigated E-V plots reveals that Sr2Sb2O7 is the most stable structure compared to Be2Sb2O7/Ca2Sb2O7. A direct energy bandgap of 0.29 eV is evident from band structure plot of Be2Sb2O7, however, Ca2Sb2O7/Sr2Sb2O7 possess indirect energy bandgaps of magnitude 1.47/1.467 eV. The studied materials show maximum absorption of incoming photons in near UV region as shown in ε2(ω) plots, however, considerable absorption in visible region is also present. Ca2Sb2O7/Sr2Sb2O7 are effective optical material with a n(ω) value between 1.0 and 2.0. Optical properties of pyrochlore oxides reveal that these materials are potential candidates for shielding materials in upper UV region. A photon reflection of up to 60% is evident from the R(ω) in UV region, however, in IR and visible regions, the reflectance is negligible. Based on calculated values of Seebeck coefficient (S), we can state that Be2Sb2O7 is n-type semiconductor whereas Ca2Sb2O7/Sr2Sb2O7 are p-type semiconductors. The most effective thermoelectric material among Q2Sb2O7 (Q = Be, Ca, Sr) is Ca2Sb2O7 as its ZT value is highest (∼1.05) in the entire temperature range. Thermodynamic properties of Q2Sb2O7 (Q = Be, Ca, Sr) are also evaluated to check dynamical stability and appropriateness of these materials in thermal applications. The investigated outcomes show that these pyrochlore oxides are potential candidates for thermoelectric and optoelectronic device applications.

First-principles investigation of structural electronic magnetic and thermodynamic properties of CdS alloyed with Co transition metal

This research work investigates the structural, electronic, and magnetic properties of Cd1–xCoxS compounds. The supercells with 16 atoms have been studied by substituting a Cd atom with a Co atom in the cubic unit cell CdS from x = 0 to x = 1 in a Zinc-Blende structure based on the first principles of spin-polarized density functional theory as implemented in the WIEN2k code. The full potential augmented plane wave method FP-LAPW (Full potential linear augmented plane wave) was used in this study to evaluate the structural properties of the compounds, the exchange–correlation term is based on the PBE-GGA (Perdew–Burke–Ernzerhof generalized gradient approximation). For other properties, such as electronic structures, densities of states, and magnetic properties, the TB-mbj GGA (Tight Binding modified Becke–Johnson) exchange potential approximation is utilized. In addition to these properties, the thermodynamic properties were added advantage to clarify their comportment as temperature variation. The analysis of the density of spin-polarized states showed the ferromagnetic character with a from x = 0.125 to x = 0.875. The calculated total magnetic moments of Cd1–xCoxS are addressed concerning the change in lattice parameters. To track the shift brought on by adding Co, we ran our calculationsfrom x = 0.125 to x = 0.875 for Cd1–xCoxS compounds. Hence, the negative energyformation indicates that our compound can be made experimentally. The material may be used for solar cell applications. In summary, our findings represent a guide for future research. The findings of this work might provide useful direction for the usage of this alloy system in a variety of device applications, For example in high-efficiency tandem solar cells, magnetic sensors, and photoconductive detector applications.

The influence of geometry on the heat exchange potential of embedded planar retaining walls with seasonally-balanced thermal load

A number of operational cases exist where embedded retaining walls, used in the construction of underground spaces such as basements and shallow tunnels, have also been utilised as ground-heat exchangers in shallow geothermal energy systems. These are complex structures in terms of their geometry, the surrounding temperature field and boundary conditions, and there are currently no methods to assess their heat exchange capacity in a simple and expedient manner. This contribution uses the finite element method to validate the use of the method in predicting heat flow for this application and then, to assess the influence of wall and excavation geometry in the heat exchange process. The influence of the soil and wall thermal conductivity is shown to be quasi-linear with the latter showing the greatest influence on peak heat exchange. The work identifies a geometric parameter - the ratio of excavation depth to total wall panel depth, H/L which in combination with the wall thickness (D), provide a consistent and simple means by which the heat exchange potential can be estimated, for a given set of wall and soil thermal properties and boundary conditions.

Assessment and modeling of mercury adsorption on carbon-based adsorbents prepared from Jacaranda mimosifolia and guava biomass via pyrolysis and hydrothermal carbonization

Abstract The mercury adsorption properties of carbon-based materials prepared from jacaranda (Jacaranda mimosifolia) and guava (Psidium guajava) seed wastes are reported and compared in this paper. These adsorbent samples were obtained via pyrolysis and hydrothermal carbonization. Mercury adsorption equilibrium was studied at pH 4 and 20–40 °C, and the adsorption enthalpy changes were calculated for all adsorbent samples. The results showed that jacaranda-based materials contained a higher amount of acidic functional groups than guava seed-based adsorbents, and consequently, their mercury adsorption properties were better. The surface area of these adsorbents was &amp;lt;10 m2/g thus being classified as low-porosity materials. Elemental analysis indicated that all adsorbents were mainly composed of oxygen (4–25%) and carbon (75–95%). The calculated adsorption capacities at saturation of the best adsorbent were 18.05–30.09 mg/g under the tested experimental conditions. Statistical physics calculations also indicated that the adsorption mechanism of HgCl2 species was multi-molecular and endothermic. Ligand exchange and van der Waals forces were involved in generating the mercury–adsorbent interface. These results highlight the importance of comparing and optimizing biomass thermochemical conversion routes to tailor the surface properties of adsorbents used for water purification.

The influence of rotator cuff tear type and weight bearing on shoulder biomechanics in an ex vivo simulator experiment

Glenohumeral biomechanics after rotator cuff (RC) tears have not been fully elucidated. This study aimed to investigate the muscle compensatory mechanism in weight-bearing shoulders with RC tears and asses the induced pathomechanics (i.e., glenohumeral translation, joint instability, center of force (CoF), joint reaction force).An experimental, glenohumeral simulator with muscle-mimicking cable system was used to simulate 30° scaption motion. Eight fresh-frozen shoulders were prepared and mounted in the simulator. Specimen-specific scapular anthropometry was used to test six RC tear types, with intact RC serving as the control, and three weight-bearing loads, with the non-weight-bearing condition serving as the control. Glenohumeral translation was calculated using instantaneous helical axis. CoF, muscle forces, and joint reaction forces were measured using force sensors integrated into the simulator. Linear mixed effects models (RC tear type and weight-bearing) with random effects (specimen and sex) were used to assess differences in glenohumeral biomechanics.RC tears did not change the glenohumeral translation (p > 0.05) but shifted the CoF superiorly (p ≤ 0.005). Glenohumeral translation and joint reaction forces increased with increasing weight bearing (p < 0.001). RC and deltoid muscle forces increased with the presence of RC tears (p ≤ 0.046) and increased weight bearing (p ≤ 0.042).The synergistic muscles compensated for the torn RC tendons, and the glenohumeral translation remained comparable to that for the intact RC tendons. However, in RC tears, the more superior CoF was close to where glenoid erosion occurs in RC tear patients with secondary osteoarthritis. These findings underscore the importance of early detection and precise management of RC tears.

Comparing Central Force Formulation in Newtonian and Special Theory of Relativity

This research aims to give a comparison between classical mechanics and special relativity in term of formulating central force. We derive the Binet equation in relativistic form and find its solution. Then, we discuss the stability of the orbit and make several plots as well as the comparisons of kinematics variables by taking specific example namely circular orbit. Finally, we investigate the relativistic effect in Rutherford scattering by considering some variables including the closest distance and deflection angle. We believe this paper provides a good example for students about the difference between relativistic and classical central force.