Total Package Research Articles

Association of Treatment Delays with Survival for Patients with Head and Neck Cancer Undergoing Surgery and Radiotherapy at the Philippine General Hospital

Objective: To identify in what phases in the treatment of head and neck cancer do delays happen at a tertiary hospital and to determine the association between the length of treatment delays and the oncologic outcomes (disease-free survival and overall survival) for patients with head and neck cancer. Methods:Design: Retrospective Cohort StudySetting: Tertiary National University HospitalParticipants: Sixty-eight (68) patients who had surgery and adjuvant radiotherapy for invasive head and neck cancer at the Philippine General Hospital during the 5-year period of January 2014 to December 2019 were included in the initial consideration. Only 15 had survival data and were thus eligible for inclusion in this study. Results: The median treatment package time for head and neck cancers in our institution was 27.6 weeks or 193 days. The treatment package time statistically correlated with both overall survival, F(1,13)=12.952, p<0.005, R2=0.499, and disease-free survival, F(1-13)=12.823, p<0.005, R2= 0.497. However, the independent effects of other predictors such as time interval between first consult to histopathologic diagnosis, diagnosis to surgery, and surgery to post-operative radiotherapy, showed no statistically significant association with overall survival and disease free survival. Conclusion: All study patients experienced treatment delays from diagnosis to surgery, and surgery to adjuvant radiation therapy, and in their total treatment package time. The positive correlation among treatment package time, and disease-free and overall survival in this study must be further investigated in order to elucidate the true effect of delays across time intervals in the treatment of head and neck cancer in the Philippine General Hospital. Every effort should be made towards timely management of these patients.

Theoretical assessment of a novel NaXH3 and KXH3 (X = Tc, Ru and Rh) perovskite hydrides for hydrogen storage

Utilizing the Cambridge Serial Total Energy Package (CASTEP), we examined various properties of the compounds NaXH3 and KXH3 (where X represents Tc, Ru and Rh). These properties include structural, thermodynamic, hydrogen storage, optical, mechanical, and electronic. The studied compounds exhibit stables cubic crystal structures with lattice constants between 3.53 Å and 3.77 Å. Their mechanical and thermodynamic stability is confirmed by their elastic constants, phonon dispersion, and negative formation energies. The gravimetric hydrogen storage capacities are 2.44, 2.38, 2.35, 2.16, 2.11 and 2.08 wt percent for NaTcH3, NaRuH3, NaRhH3, KTcH3, KRuH3 and KRhH3, respectively. Notably, KTcH3 has the most practical hydrogen desorption temperature of 365 K. Electronic properties reveal a consistent metallic behavior across all compounds, opening possibilities for applications beyond hydrogen storage. Their calculated optical properties, including conductivity, absorption, and refractive index, suggest that KTcH3 may be suitable for use in optoelectronic devices and solar cells. Mechanical analysis highlights NaRuH3 as the hardest material, based on the investigated elastic moduli. These findings underscore the potential of sodium- and potassium-based perovskite hydrides not only for hydrogen storage but also for advanced energy systems, electronics, and optics.

An extensive study of structural, electronic, optical, mechanical, and thermodynamic properties of inorganic oxide perovskite materials ScXO3 (X = Ga, In) for optoelectronic applications: A DFT study

Inorganic perovskite materials have gained a lot of interest due to their remarkable applications in solar cell technology. This work aim to test the physical properties of ScXO3 (X = Ga, In) by CASTEP (Cambridge Serial Total Energy Package) code based on density function theory (DFT). Concern physical properties such as structural, optical, electronic, thermodynamic, and mechanical properties, were reported by employing the GGA (generalized-gradient approximation) and PBE (Perdew-Burke-Ernzerhof) corelation functions. The structures of ScGaO3 and ScInO3 are cubic in phase and dynamically stable according to Born stability criteria. The electronic profile revealed that both compounds have semiconductor properties. Moreover, ScGaO3 and ScInO3 show an indirect and direct band gap, respectively. Several optical properties have also been reported. Hypothetical dielectric functions have been employed to study the optical properties. In mechanical properties, material shows high stiffness properties. The value of deybe temperature өD increases due to the stiffening of the crystals. Consequently, it was noted that the material is capturing the ultraviolet light and more stiffer, which may be used for optoelectronics applications.

Celebritizing Dr. Fauci: Risk, Public Affection, and the “Total Package” of Scientific Expertise

ABSTRACT In the earliest days of COVID-19, Dr. Anthony Fauci earned a reputation that transcended the typical boundaries of public trust. Among progressive science advocates—particularly in social media spaces—Fauci developed an admiring fandom who saw him as a symbol and distillation of official scientific knowledge. In this essay, I combine insights from scholarship on ethos, public feeling, and risk to unpack the implications of Fauci’s “celebritization” on rhetorical understandings of expert-public relationships and the construction of risk and expertise. Specifically, I examine tweets from one viral X (formerly Twitter) account, the Anthony Fauci Fan Club (@FauciFan), to show how fans augment Fauci’s expertise through affection and moral praise, while carefully reiterating his (and science’s) reluctant, apolitical orientation and empirical commitments. These emotional engagements, I argue, constitute a potent form of tactical risk communication whereby publics claim a voice in larger discourses, and which acknowledges the entangled relationship between facts and feelings.

Evaluating the mechanical stability and flexibility of Ga2O3 films on mica substrates via Pulsed Laser deposition and CASTEP simulations

This research analyzes the mechanical stability and flexibility of Ga2O3 films on mica substrates, advancing material science. Integrating Cambridge Sequential Total Energy Package (CASTEP) simulations with Pulsed Laser Deposition (PLD) reveals β-Ga2O3′s electronic structure and wide bandgap of 4.98 eV. X-ray diffraction (XRD) analysis indicates a significant increase in crystallite size from 26 nm to 152 nm as the substrate temperature increased from 500 °C to 800 °C. Scanning Electron Microscopy (SEM) images show enhanced grain size and defined boundaries at higher temperatures. The mechanical properties, including a bulk modulus of 201.35 GPa, shear modulus of 97.52 GPa, and Young’s modulus of 251.90 GPa, confirm the material’s strong mechanical stability. These properties suggest that Ga2O3 films suit high-stress and flexible electronic applications. This study bridges theoretical predictions with empirical observations, contributing to developing Ga2O3-based materials for next-generation technologies. © 2017 Elsevier Inc. All rights reserved.

Electrospun Lithium Porous Nanosorbent Fibers for Enhanced Lithium Adsorption and Sustainable Applications.

Electrospun nanosorbent fibers specifically designed for efficient lithium extraction were developed, exhibiting superior physicochemical properties. These fibers were fabricated using a polyacrylonitrile/dimethylformamide matrix, with viscosity and dynamic mechanical analysis showing that optimal interactions were achieved at lower contents of layered double hydroxide. This meticulous adjustment in formulation led to the creation of lithium porous nanosorbent fibers (Li-PNFs-1). Li-PNFs-1 exhibited outstanding mechanical attributes, including a yield stress of 0.09 MPa, a tensile strength of 2.48 MPa, and an elongation at a break of 19.7%. Additionally, they demonstrated pronounced hydrophilicity and hierarchical porous architecture, which greatly favor rapid wetting kinetics and lithium adsorption. Morphologically, they exhibited uniform smoothness with a diameter averaging 546 nm, indicative of orderly crystalline growth and a dense molecular arrangement. X-ray photoelectron spectroscopy and density functional theory using Cambridge Serial Total Energy Package revealed modifications in the spatial and electronic configurations of polyacrylonitrile due to hydrogen bonding, facilitating lithium adsorption capacity up to 13.45 mg/g under optimal conditions. Besides, kinetics and isotherm showed rapid equilibrium within 60 min and confirmed the chemical and selective nature of Li+ uptake. These fibers demonstrated consistent adsorption performance across multiple cycles, highlighting their potential for sustainable use in industrial applications.

Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first principles calculations

In this study, we investigated the ANiSn (A = Ti, Th, U) half-Heusler materials for various properties, including structural, electronic, mechanical, elastic anisotropic, optical, and thermal properties, using Density Functional Theory (DFT) with the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants satisfied Born's criteria, confirming the thermodynamic and mechanical stability of the ANiSn compounds. Mechanical stability was further assessed through bulk modulus, shear modulus, and Poisson's ratio. Our analysis revealed that TiNiSn and ThNiSn exhibit ductile behaviour, whereas UNiSn is brittle. The calculated elastic modulus indicated that the compounds we studied are elastically anisotropic. The electronic and optical properties confirmed the semiconducting nature of these materials, with significant absorption and conductivity observed in the ultraviolet region. ANiSn is suitable for manufacturing various optoelectronic devices, such as laser diodes (LDs), photodetectors, LEDs, and UV sensors, due to its high absorption coefficient in the IR to UV regions. Additionally, measured Debye and melting temperatures confirmed that TiNiSn is more thermally conductive and can be used in high-temperature structural substances. The low minimum thermal conductivity suggests that UNiSn may be a more efficient material for thermal barrier coatings (TBC) compared to TiNiSn and ThNiSn.

Investigation of structural, electronic, optical, and mechanical properties of perovskite CsPbBr3 material through induced pressure for photovoltaic applications: A DFT Insights

Herein, perovskite CsPbBr3 material was computationally explored at pressure limits from 0.0 to 8.0 GPa using a 5-step (2GPa gap) calculation. CASTEP (Cambridge Serial Total Energy Package) program is used which is based on density functional theory (DFT), with an ultra-soft (US) pseudo-potential (SP) plane wave and the GGA-PBE exchange–correlation functional. When the pressure increases from 0.0 to 8.0 GPa, the bandgap decreases from 1.84 to 0.60 eV. In comparison to higher pressures, the bandgap decreases significantly until 8.0 GPa. The mechanical properties of the compound at various pressures are also investigated, which indicates that the compound is mechanically ductile and stable in nature. Various optical characteristics, such as the refractive index, loss function, absorption coefficient, and reflectivity, have been determined under pressure limits from 0.0 to 8.0 GPa. For solar cell applications, a compound with high absorption, refractive index, and optical conductivity is optimal.

Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations

ContextAmmonium Tutton salts have been widely studied in recent years due to their thermostructural properties, which make them promising compounds for application in thermochemical energy storage devices. In this work, a detailed experimental study of the Tutton salt with the formula (NH4)2Zn(SO4)2(H2O)6 is carried out. Its structural, vibrational, and thermal properties are analyzed and discussed. Powder X-ray diffraction (PXRD) studies confirm that the compound crystallizes in a structure of a Tutton salt, with monoclinic symmetry and P21/a space group. The Hirshfeld surface analysis results indicate that the main contacts stabilizing the material crystal lattice are H···O/O···H, H···H, and O···O. In addition, a typical behavior of an insulating material is confirmed based on the electronic bandgap calculated from the band structure and experimental absorption coefficient. The Raman and infrared spectra calculated using DFT are in a good agreement with the respective experimental spectroscopic results. Thermal analysis in the range from 300 to 773 K reveals one exothermic and several endothermic events that are investigated using PXRD measurements as a function of temperature. With increasing temperature, two new structural phases are identified, one of which is resolved using the Le Bail method. Our findings suggest that the salt (NH4)2Zn(SO4)2(H2O)6 is a promising thermochemical material suitable for the development of heat storage systems, due to its low dehydration temperature (≈ 330 K), high enthalpy of dehydration (122.43 kJ/mol of H2O), and hydration after 24 h.MethodsComputational studies using Hirshfeld surfaces and void analysis are conducted to identify and quantify the intermolecular contacts occurring in the crystal structure. Furthermore, geometry optimization calculations are performed based on density functional theory (DFT) using the PBE functional and norm-conserving pseudopotentials implemented in the Cambridge Serial Total Energy Package (CASTEP). The primitive unit cell optimization was conducted using the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm. The electronic properties of band structure and density of states, and vibrational modes of the optimized crystal lattice are calculated and analyzed.Graphical abstract

Hydrogen storage potential of XNiH3 (X= Sr and Ba) compounds: A comprehensive DFT analysis

The increasing need for sustainable energy solutions emphasizes the significance of effective hydrogen storage materials. This work provides a thorough analysis using density functional theory (DFT) to assess the capacity of XNiH3 (X = Sr and Ba) compounds, where X denotes strontium (Sr) and barium (Ba), for storing hydrogen. We employed the Cambridge Serial Total Energy Package (CASTEP) approach to optimize the geometries and determine the structural, electrical, optical, and mechanical properties of SrNiH3 and BaNiH3. The findings indicate that SrNiH3 demonstrates a higher gravimetric hydrogen storage capacity (2.03 %) in comparison to BaNiH3 (1.52 %). Both compounds exhibit metallic behavior, characterized by the absence of band gaps, which indicates a high level of electrical conductivity. The optical investigations reveal prominent absorption peaks at 25.32 eV for SrNiH3 and 18.82 eV for BaNiH3, accompanied by substantial energy loss functions and refractive behaviors. Based on mechanical studies, it has been determined that both compounds are mechanically stable. However, SrNiH3 exhibits a larger bulk modulus and Young's modulus compared to BaNiH3. The results highlight the potential of SrNiH3 and BaNiH3 as suitable options for storing hydrogen, which can contribute to the progress of clean energy technology.

The comparative study of the empirical and DFT theoretical properties of ZnSnO3 perovskite nanoparticles

The composites of zinc tin oxide (ZTO) are lead-free materials, categorized as piezoelectric nanoparticles, and have a variety of multifunctional applications. These materials exhibit a lot of potential for a range of uses. Therefore, to prepare the aqueous solutions of ZnSnO3 and Zn2SnO4 and investigate the experimental structural and optical properties of ZTO materials, this work employed two different chemical reaction paths. ZTO materials are created via a straightforward chemical reaction process in which chemical route (I) combines tetravalent tin chloride with divalent zinc chloride. ZTO materials are generated via the employment of divalent zinc chloride and divalent tin chloride in chemical route II. The structural characteristics and composition of the material were investigated using XRD analysis. The materials were discovered to have hexagonal perovskites and a cubic structure. Furthermore, examining the optical characteristics led to estimating the optical energy gap values (Eg = 3.6 and 3.9) eV for the hexagonal and cubic perovskite structures, respectively. The paper also compares experimental results with theoretical findings obtained with the Cambridge Serial Total Energy Package (CASTEP) software’s Density Function Theory (DFT) approximation. Theoretical and empirical results were closely analyzed and contrasted.

Redefining Coaching in a Pandemic: A Qualitative Exploration of Physical Educators' Responses to Sports During COVID-19

A sports coach is a total package individual who is competent and well-equipped for the role we are demonstrating. Coaches with the best level of training and the most years of experience in the sport have invested more in their education and are better at adjusting the content of the training to the developmental stages of children and adolescents. The main purpose of the study is to explore the experiences of PE teachers is sports coaching in times of COVID-19 Pandemic. On the professional aspect, the informants were able to bring their MAPEH teaching skills into practice in their own municipalities and provinces. As a result of the researcher's inability to travel, online communication and interviews were used as data collection methods to elicit the informants' experiences. This part includes the presentation, analysis, and interpretation of data gathered from the six informants from Guimaras, Aklan, Iloilo City, Ajuy, Potatan, and Pavia. It includes (1) Adversities of COVID-19 Pandemic with sub-themes of learning and training modalities and versatility of sports coaching strategies and styles (2) The Resiliency in Virtual Hubs with sub themes of life cycle on social media and (3) Discernments in the Midst of Global Dilemma with subthemes of internal enthusiasm and mind setting. Encouraging athletes to reset their mindsets to see quarantine as a learning opportunity, organizing suitable guidance, educating and motivating athletes to use proper preventive behavior, and establishing acceptable living isolation conditions. Some types of circuit-based body mass resistance training may aid aerobic adaptation. The athlete's needs should be taken into account when organizing sports skills training. The acronym AGAMER was a practical and feasible intervention that can be used by any PE teacher and coach in their respective field of expertise.

DFT-based investigation of polyetherketoneketone materials for surface modification for dental implants

BackgroundPolyetherketoneketone (PEKK) is a high-performance thermoplastic polymer with unique structural and mechanical properties that make it a promising candidate for surface modification of dental implants. This study was conducted to investigate the feasibility of PEKK for this purpose using the Cambridge Serial Total Energy Package (CASTEP) code based on density functional theory (DFT).MethodsThis study examined the ground state energy, structural properties, thermodynamic behavior, cohesive energy, refractive index, stress analysis, mechanical properties, and anisotropic behavior of PEKK.ResultsThis study found that PEKK has a complex crystal structure with an orthorhombic unit cell shape, triclinic lattice type, and a centered structure. It also has a 2D layered structure owing to the presence of carbonyl groups, which provides a large surface area for interaction with biological tissues. Thermodynamic analysis showed that PEKK exhibited bond elongation and structural changes at 380 °C, indicating thermal degradation. The cohesive energy of PEKK was calculated to be – 440 eV, indicating its stability and structural integrity. PEKK has a complex refractive index, with real and imaginary components that affect its optical properties. Stress analysis showed that PEKK is resistant to shear deformation and has high hydrostatic stress, which contributes to its stability and biocompatibility.ConclusionThe mechanical properties of PEKK, including its high stiffness, resistance to volume change under pressure, and ability to accommodate natural movements, make it suitable for surface modification of dental implants.

Computational investigation on physical properties of lead based perovskite RPbBr3 (R = Cs, Hg, and Ga) materials for photovoltaic applications

In the modern era, the major problem is solving energy production and consumption. For this purpose, perovskite materials meet these issues and fulfill energy production at a low cost. Density functional theory and the Cambridge Serial Total Energy Package (CASTEP) are used to examine the characteristics of the cubic inorganic perovskites RPbBr3 (R = Cs, Hg, and Ga). In the context of the generalized gradient approximation (GGA), the ultrasoft pseudo-potential plane wave technique and the Perdew–Burke–Ernzerhof exchange–correlation functional are used for investigations. Structural, mechanical, electronics, and optical properties are investigated using CASTEP code. According to structural properties, compounds have a cubic nature with space 221 (Pm3m). Compounds formation energy (− 3.46, − 2.21, and − 3.14 eV)of (CsPbBr3, HgPbBr3, and GaPbBr3) and phonon calculations are studied and find that compounds are stable. The results of our investigation show that the compounds have narrow bandgaps of direct kind, with 1.85 eV for CsPbBr3, 1.56 eV for HgPbBr3, and 1.71 eV for GaPbBr3, respectively, indicating that they may be used to improve conductivity. Additionally, anisotropy (2.135, 3.651, 10.602), Pugh’s ratio (1.87, 2.25, 2.14), and Poison’s ratio (0.27, 0.31, 0.29) are traits that the compounds (CsPbBr3, HgPbBr3, GaPbBr3) display a ductile nature. The CsPbBr3 compound showed significant optical conductivity and absorption in terms of their optical properties, especially in the visible region, which makes them suitable for use in solar cell applications as well as for LED applications.

Predicting the thermal decomposition temperature of energetic materials from a simple model.

The key factor in designing heat-resistant energetic materials is their thermal sensitivity. Further research and prediction of thermal sensitivity remains a great challenge for us. This study is based on first-principles calculations and establishes a theoretical model, which comprehensively considers band gap, density of states, and Young's modulus to obtain a empirical parameter Ψ. A quantitative relationship was established between the new parameter and the thermal decomposition temperature. The value of Ψ is calculated for 10 energetic materials and is found to have a strong correlation with the experimental thermal decomposition temperature. This further proves the reliability of our model. Specifically, the larger the value of Ψ, the higher the thermal decomposition temperature, and the more stable the energetic material will be. Therefore, to some extent, we can use the new parameter Ψ calculated by the model to predict thermal sensitivity. Based on first-principles, this paper used the Cambridge Serial Total Energy Package (CASTEP) module of Materials Studio (MS) for calculations. The Perdew-Burke-Ernzerhof (PBE) functionals in Generalized Gradient Approximation (GGA) method as well as the Grimme dispersion correction was used in this paper.

Physico-chemical characterization of feldspars for application as fluxing agents: Experimental and ab initio computational approaches

Feldspars are tectosilicates with unique composition and structural features employed to help develop the glassy phase while firing ceramic raw materials. This promotes vitrification by lowering sintering temperatures thereby making it more energy efficient and sustainable. This study examined the physico-chemical parameters of feldspars found in Marimanti, Tharaka Nithi county in Kenya with the aim of determining their fluxing capabilities. This was achieved through the use of ab-initio theoretical computations and experimental investigation into phases, morphology and thermal stability. Experimental results showed albite and anorthite mineral phases with dominant alumina and silica content, classifying it as a plagioclase type. Further experimental results revealed four predominant phases viz: Ca-feldspar, K-feldspar, Na-feldspar and quartz with mesoporous morphology and average particle sizes of 5 μm. Thermal stability studies showed a significant derived weight loss per °C in the 400–700 °C range with a peak at 497.67 °C. Three-dimensional atomistic simulations conducted on albite, anorthite and feldspar mineral phases were computed using the Cambridge Serial Total Energy Package (CASTEP) module of Material Studio software, using generalized gradient approximation (GGA) with Perde-Burke-Ernzerhof (-PBE) correction function. Accordingly, ab initio studies showed the minerals had a 3D triclinic lattice structure with predicted bulk moduli of 45.91 GPa and 88.86 GPa for albite and anorthite, respectively. In furtherance, the computed band gap energies were 2.644 eV for albite and 2.661 eV for anorthite, indicating high insulation capacity for both mineral phases. Overall, the experimental and computational results obtained were in agreement with literature on fluxing properties. Further, the outstanding properties reported indicated high quality feldspars which can be exploited sustainably for application as fluxing agents.

Optimal joint strategies of introducing live streaming and online travel agency channels in the tourism supply chain

ABSTRACT With the advent of e-commerce, online travel platforms such as live streaming and online travel agency (OTA) are increasingly developing, which has changed the way people travel and has exerted a significant impact on people’s daily life. In reality, tourist attractions face the challenge of whether introducing live streaming channel, and tour operators face the challenge of whether entering OTAs. To address these challenges, our paper develops theoretical models and presents some insights. The results show that the optimal joint strategy depends on primarily on the fixed fee and annual service fee, but is also affected by other factors such as the size of user traffic, the interactive and review experience, and the consumer's preference. Interestingly, tour operators entering OTAs is always beneficial to tourist attractions, but tourist attractions introducing live streaming is always detrimental to tour operators. Besides, when offline channel and live streaming channel coexist, the total travel package demands will not increase after adding an OTA channel. At last, when considering consumer returns, tourist attractions are more willing to introduce live streaming, but the willingness of tour operators to join OTAs is related to tourists’ acceptance of the OTA channels.

First-principles calculation to investigate structural, electronic, optical, and thermodynamics properties of perovskite KXO3 (K[dbnd]Ta and Zn) alloys for photovoltaic and smart window applications

Compounds KXO3 (X = Zn and Ta) properties are explored using CASTEP (Cambridge serial total energy package) software along with Generalized Gradient Approximation (GGE) and PBE exchange-correlation functionals that have pm3m (221) symmetry with cubic. Electronic characteristics associated with the electronic band structure (phase), total density of states TDOS, partial DOS, and elemental PDOS have been calculated. KTaO3 and KZnO3 show an indirect energy bandgap of 1.61 eV and 4.53 eV, respectively; thus, KTaO3 is a semiconductor while KZnO3 is an insulator. Optical properties disclose that maximum absorption occurs in both visible and ultra-violet ranges of the electromagnetic (EM) spectrum of KTaO3 and KZnO3. The elastic properties of the compounds show that KTaO3 is ductile and KZnO3 is brittle, and the brittleness of the compound will increase the reflection of the radiation, and KTaO3 will conduct radiation more frequently in the visible region.

Insight into the Physical Properties of the Chalcogenide XZrS3 (X = Ca, Ba) Perovskites: A First-Principles Computation

This study investigates the structural, mechanical, optical, thermal, and electronic properties of the ionic semiconducting materials XZrS3 (X = Ca, Ba) within the framework of density functional theory (DFT). Here, the elastic constants, modulus (bulk, shear, Young's), ratios (Pugh, Poisson) and elastic anisotropy for XZrS3 (X = Ca, Ba) are studied. Furthermore, the electronic, optical, and thermal properties for XZrS3 (X = Ca, Ba) are regenerated and designed using the values obtained with Cambridge Serial Total Energy Package (CASTEP) software. The calculated lattice parameters show excellent agreement with theoretical and experimental values. The elastic stiffness constants confirm the mechanical stability of both compounds. Although XZrS3 (X = Ca, Ba) is elastically anisotropic, it has little optical anisotropy. The electronic band structures of the material exhibit direct-bandgap semiconducting behavior, with values of 1.3 eV (CaZrS3) and 1.1 eV (BaZrS3) using the generalized gradient approximation (GGA), respectively, which is ideal for solar cell (0.9–1.56 eV) and optoelectronic device applications. Bandgap values of 1.9 eV and 1.6 eV are found for CaZrS3 and BaZrS3, respectively, using the Heyd–Scuseria–Ernzerhof HSE06 functional, which is consistent with previous theoretical and experimental bandgap results. The optical properties including dielectric function, refractive index, absorption coefficient, reflectivity, and loss function are characterized using the GGA of Perdew–Burke–Ernzerhof (GGA-PBE) and HSE06 methods and are discussed in detail. Because of the relatively low Debye temperature (D), thermal conductivity of the lattice (kph), and minimum thermal conductivity (Kmin), the studied materials can be used as thermal barrier coating (TBC) materials. The capacity of heat, Debye temperature, and thermal coefficient of expansion are all computed.

Evaluating the finances of a job offer

The finances presented by an employment contract include the wages offered plus the value of all employment benefits. This session covers the evaluation of a total compensation package against a detailed cost of living assessment to estimate the feasi­bility of an employment contract of providing a sound financial state.