In this work, the electronic structure and optical and thermoelectric properties of HgLu2(S/Se)4 spinels were studied using first-principle calculations. From these results, both the compounds are mechanically and energetically stable at cubic phases. Besides this, small band gaps are seen for both the spinels, indicating their deployment in solar cell applications. Along with this, strong optical absorption observed in them makes them useful for solar cell applications. Thermoelectric properties obtained by the BoltzTrap code include the figure of merit, Seebeck coefficient, electrical conductivity, and thermal conductivity. In view of these results, both spinels are promising candidates for thermoelectric applications.

Lead‐free double perovskites are now assumed to be suitable candidates for green energy harvesting in particular as active materials for solar cells and thermoelectric generators, which can meet future generation energy needs. Therefore, we explore the Au‐based halide double perovskites X2Au+Au3+Br6 (X = Cs, Rb) from the first principles approach. Density functional theory (DFT) is utilized to explore the electronic structure with DFT code Quantum ESPRESSO. The mechanical, thermodynamic, and structural stability is ensured from Burn‐Haun criterion, formation energies, and Goldschmidt factors, respectively. The examined materials have stable structures with direct band gaps i.e. 1.54 and 1.72 eV. The existence of band gaps in the visible region motivates us to explore the optical properties, which give fascinating outcomes. The absorption coefficients and optical conductivity peaks are found to be significant in the visible region i.e., ≈104 cm−1 and ≈1015 s−1, respectively. Additionally, the thermoelectric properties are also investigated using Boltzmann transport theory. There are several good gestures for the usage in the thermoelectric generators since the values of Seebeck coefficients (446.5, and 225.2 μV K−1), power factors (1.75 × 1011 W mk−2 s, and 1.24 × 1011 W mk−2 s), and figure of merits (0.92 and 0.73) are noteworthy for Cs2AuAuBr6 and Rb2AuAuBr6, respectively, at room temperature T = 300 K.

The physical phenomena in which an extra electron is removed from a negative ion is called photo-detachment. Photo-detachment is important phenomena, used to find the structure of anions, particularly to find the electron affinities. In this paper, we present theoretically the induced effects in the photo-detached of triatomic anion H-3(-) near hard reflecting wall or surface. For the photo-detachment process, a z-polarized coherent source of radiations (laser) is used to kick electrons from H-3(-) anion in the domain of a hard reflecting surface. Imaging method is adopted to derive the generalized detached electron wave, differential cross-section and the total photo detachment cross-section analytically. Numerical solutions (simulations) for total electron flux and the total cross-section is presented. The electron flux, shows visible oscillations and hence the induced effect of surface in the interference. It is depicted that the reflecting hard wall strongly affects the flux and total photo-detachment cross-section. The analytical results are extended for triiodide I-3(-) anion numerically, which also show interference. The total photo detachment cross-section for I-3(-) is calculated numerically and compared with cross-section of H-3(-).

Perovskite materials are considered the gateway of various physical applications to meet the production and consumption of energy and medical fields. Density Functional Theory (DFT) becomes the most important field in the modern era to investigate perovskite materials for various physical properties. DFT nowadays is used to explore the perovskite materials for a lot of applications like photocatalytic, optoelectronic, and photovoltaics. We discussed radium based cubic hydrides RbRaX3 (while X = F & Cl) perovskite material's electrical, optical, elastic, & physical characteristics with the help of DFT-based CASTEP code with PBE exchange-correlation efficient of GGA. The RbRaF3 & RbRaCl3 have three-dimensional nature by means of space group 221 (Pm3 m). According to electronic characteristics, the direct bandgap of RbRaF3 RbRaCl3 are 3.18eV and 2.209eV, respectively. Both compounds are brittle in nature via Poisson's ratio & Pugh's criteria. Thus, our novel RbRaX3 (X = F and Cl) compounds have excellent applications for solar cell and medical areas.

We present an efficient and experimentally feasible scheme for the generation of entanglement among photon, magnon and phonon by exploiting magnetoelastic interaction between magnonic and phononic modes. Our scheme is based on direct coupling between magnon and phonon modes whereas magnon and optical modes are indirectly coupled. Our numerical results show that the magnetoelastic coupling between magnon and phonon is significantly larger than the optomechanical coupling between photon and phonon. In addition to directly coupled modes entanglements, indirectly coupled bipartition also shows a strong correlation when we consider the magnon frequency to be much larger than the phonon frequency and magnon decay rate to be less than the cavity decay rate. Furthermore, we also obtained the robustness of entanglement, among all bipartitions, against thermal and environmental fluctuations. Moreover, we have characterized tripartite entanglement which shows the existence of a strong correlation among magnon, phonon, and photon.

The structural, electronic, optical, and mechanical characteristics of the cubic inorganic perovskites XZrO3 (X = Rb and K) based on Rb and K were studied using Cambridge Serial Total Energy Package (CASTEP)-based density functional theory (DFT) via the ultrasoft pseudo-potential (USP) plane wave and generalized gradient approximation (GGA)-Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. The measured lattice parameters are 3.55 Å and 4.23 Å, and the band gaps of RbZrO3 and KZrO3 are 3.57 eV and 3.78 eV, respectively. Our results indicate that the compounds have indirect and wide bandgaps, making them useful for improving conductivity. It is observed that the compounds have anisotropic, ductile, and brittle natures. The anisotropic factor values of RbZrO3 and KZrO3 are 0.67067 and 0.87224, and their Poisson's ratios are 0.27356 and 0.25853, respectively. In terms of optical properties, they exhibited high optical absorption and conductivity and were active in the visible region for solar cell applications. These results indicate that they could be highly useful for light-emitting diodes (LEDs) and other reflection purposes owing to their indirect bandgap. The results of our investigation of RbZrO3 and KZrO3 present them as favorable materials for solar cell and LED applications.

Vanadium dioxide (VO2)-based energy-saving smart films or coatings aroused great interest in scientific research and industry due to the reversible crystalline structural transition of VO2 from the monoclinic to tetragonal phase around room temperature, which can induce significant changes in transmittance and reflectance in the infrared (IR) range. However, there are still some obstacles for commercial application of VO2-based films or coatings in our daily life, such as the high phase transition temperature (68 °C), low luminous transmittance, solar modulation ability, and poor environmental stability. Particularly, due to its active nature chemically, VO2 is prone to gradual oxidation, causing deterioration of optical properties during very long life span of windows. In this review, the recent progress in enhancing the thermochromic properties of VO2-hybrid materials especially based on environmental stability has been summarized for the first time in terms of structural modifications such as core-shell structures for nanoparticles and nanorods and thin-films with single layer, layer-by-layer, and sandwich-like structures due to their excellent results for improving environmental stability. Moreover, future development trends have also been presented to promote the goal of commercial production of VO2 smart coatings.

We investigate the superluminal effect of transmitted probe field in three-level quantum dot molecules (QDMs) assisted optomechanical system which consist of mechanical resonator. We show that the superluminal behavior of transmitted probe field can be controlled by changing the tunneling strength and number of QDMs inside the cavity. Furthermore, it is shown that in the absence of tunneling strength, the transmitted probe field shows the fast light effect and by increasing the number of QDMs, the enhancement in superluminal behavior is decreased and converts into slow light. While, in the presence of the tunneling strength, with the increase of the number of QDMs the superluminal behavior of transmitted field is obtained at smaller detuning frequency. The influence of tunneling strength and number of QDMs on superluminal part of the transmitted probe field is quite useful in optical memory, optical buffers, and quantum information processing.

We theoretically examined the slow light effect in a one-sided optomechanical system with a two-level atom placed inside it. When the cavity without atoms is driven by the input field, an optomechanically induced transparency (OMIT) window appears in the transmission spectrum due to destructive interference. We observed that due to the existence of atoms, the OMIT window shifted to normal-mode splitting and steeper Fano shapes. Our results exhibit that coupling strength has a very prominent effect on the transmission part. The Larger the coupling strength, the larger will be the effect on the transmission. This leads to rapid positive phase dispersion in the transmitted field, gives rise to the corresponding slow light effect.

By employing PBE and B3LYP, we report a density functional theory (DFT) and TDDFT investigation of X-terminated Ge nanoclusters (where X = bromine (Br), chlorine (Cl), fluorine (F), hydrogen (H), Amino (NH2) and hydroxyl (OH)). This research reveals that surface conditions considerably change the cohesive, structural, optical, and electronic properties of germanium nanoclusters, which plays a key role in the development of nano-devices, for instance, FETs, sensors, etc. We demonstrate that full coverage of nanocluster’s surface with the above-mentioned passivants/functional groups can reduce the HOMO–LUMO gap (and optical gap), for example, up to 1 eV of [110] Ge nanoclusters of 1.5 nm diameter. The following order of magnitude of the electronic gap is observed: H > NH2 > F > Cl > OH or Br. Partial density of states and graphical representation of HOMO and LUMO show that the Br and OH groups significantly lower gap energies, which is confirmed while observing the clear dominance of Br and OH near the HOMO compared with the Ge atoms. Moreover, in addition to the electronic/optical gap, the binding/cohesive energy of OH and Halide-terminated Ge nanoclusters exhibit greater stability compared with other passivants/functional groups.

Background Total knee replacement (TKR) is an artificial joint surgical procedure that replaces the damaged articular surfaces of the knee joint. Despite several studies on the efficacy of intra-articular and intravenous Tranexamic acid (TX) use in reducing blood loss following TKR, the route of TXA administration is still an ongoing topic of debate. Our study aimed to compare total knee replacement efficacy (hemoglobin level, hematocrit level, hospital stay, and complications) of intra-articular and intravenous tranexamic acid administration. Material and Methods A Prospective study was conducted at the Department of Orthopedics, Shifa International Hospital, Islamabad. The study duration was six months (August 2020 to February 2021). A sample size of 60 patients was calculated using the WHO calculator. Patients were selected through non-probability consecutive sampling. Patients were randomly divided into two groups; Group A was given intraarticular TXA, while group B was given intra-venous TXA following total knee replacement. Patients were followed for 48 hours. Data were analyzed using SPSS version 24. An Independent T-test was applied, and a P value≤0.05 was considered significant. Results A total of 60 patients were included in the study. There were 20 (33.3%) male and female 40 (66.7%). The mean age of patients was 64.4±10.8SD. Post-operative hemoglobin level in group A was 11.09±0.39SD, and in group B was 9.93±1.73SD (p=0.03). Postoperatively, the mean HCT level in group A was 30.53±4.26SD and group B 26.88±5.48SD (p=0.01). Conclusion Intra-articular administration of TXA is more effective than intravenous administration in controlling postoperative blood loss following total knee replacement.

The objective of this study is to investigate the mediating role of risk management between the perceived business risk and organization. To examine the proposed model of this study data was collected from the manager having at least 5 years’ experience in finance department or risk management department. Stratified sampling technique were used to collect data in this study. Two hundred and four (204) out of three hundred and eighty four (384) distributed questionnaire were received. To analyze the hypothesis, structural equation modeling (SEM) employed in this study to investigate the mediating role of risk management. The results of study reveal that perceived business risk have significant and positive impact on the formalization of risk management, internal controls and organization performance. Further to this, results also found that formal risk management methods and internal controls mediate between the perceived business risk and organization performance. It means that respondent perceived higher organization performance with formalized risk management methods and strong internal controls against the perceived business risk. This result may be generalized to other listed companies at PSX.

Objectives: This study aimed to determine the biaxial flexural strength (BFS) of resin composite materials at distinct deformation rates. Methods: Two micro-hybrid [Filtek (TM) Z100 (TM), Restorative (Z100), Filtek (TM) Z250 (Z250)] and two nano-filled Filtek (TM) Supreme XT Body (FSB), Filtek (TM) Supreme Translucent (FST)] composite resins were selected. Disc-shaped (12 x 1 mm) specimens were fabricated using nylon split moulds. Bar-shaped specimens (25 x 2 x 2 mm) were fabricated from each material to determine the flexural modulus. The specimens were tested for BFS and flexural modulus under dry and wet conditions after 1, 13, and 52 weeks. Results: The highest BFS was recorded for Z250 (162 +/- 19 MPa), followed by FST (154 +/- 16 MPa), Z100 (150 +/- 18 MPa), and FSB (136 +/- 18 MPa). The materials exhibited a clear trend of increase in BFS with deformation rate. Following immersion for 1 week, the BFS was 126 +/- 18 MPa. for ZI00, and 124 +/- 17 MPa. for Z250, which were higher than those of FSB (99 +/- 16 MPa) and FST (115 +/- 19 MPa) under comparable conditions. There was a remarkable reduction in the flexural moduli of the specimens immersed for 1 week compared to those of the dry specimens: Z100 (from 18.3 +/- 1.2 GPa for dry specimen to 15.7 +/- 0.8 GPa after immersion for 1 week), Z250 (from 16.7 +/- 0.8 GPa to 13.3 +/- 1.4 GPa), FSB (from 13.7 +/- 0.6 GPa to 11.0 +/- 2.1 GPa) and FST (from 12.7 +/- 2.3 GPa to 10.4 +/- 1.0 GPa). Conclusion: This study concludes that the BFS and flexural moduli of resin-based dental restoratives decline when they are immersed in an aqueous medium until saturation with water. However, after equilibrium is established, the immersion medium does not affect the restorative materials further. Variations in deformation rate did not have a significant effect on the BFS of resin-based dental restoratives.

The environmental conditions play an important role in the development of tomato leaf curl virus disease and whitefly population. The experiment was conducted in the research area of department of Plant Pathology, University of Agriculture Faisalabad, Pakistan in April 2017. Characterization of environmental conditions conducive for whitefly population and tomato leaf curl virus disease showed positively significant correlation of temperature with whitefly population and TLCVD while negatively significant correlation with relative humidity. Rain fall and wind speed showed non-significant correlation with whitefly population and disease incidence.

Tomato Yellow Leaf Curl Virus (TYLCV), a whitefly-vectored begomovirus, is a major limiting factor for tomato production worldwide. Yields of field-grown tomatoes vary considerably under tropical conditions but the main factors that limit yields remain to be identified. Characterization of environmental conditions conducive whitefly population and tomato leaf curl virus disease showed positively significant correlation of temperature with whitefly population and TLCVD while negatively significant correlation with relative humidity. Rain fall and wind speed showed non-significant correlation with whitefly population and disease incidence.

Relationship of epidemiological factors among whitefly (Bemisia tabaci Genn.) population and tomato leaf curl virus disease (TLCVD) incidence was studied on six tomato varieties. Epidemiological factors have significant role for the development of whitefly and TLCVD incidence during 2016. Temperature (maximum and minimum) had positively significant relationship for whitefly population and disease incidence. With increase in maximum temperature whitefly population showed 77-99% variability while with minimum temperature it was 66-99% variability. TLCVD incidence showed 84-96% variability with minimum temperature while 86-96% with maximum temperature. Relative humidity had negatively significant relationship with whitefly population and disease incidence. With increase in relative humidity whitefly population and TLCVD incidence decreased. Relative humidity showed 75-96% and 83-93% variability in case of whitefly population and disease incidence respectively. Wind speed and rainfall have very poor relationship with vector population and disease incidence.

We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional of Becke, Lee, Yang and Parr (B3LYP) in combination with good quality basis sets. As we have shown in our previous work, this combination is an accurate and computationally efficient way for such calculations. The mixed quantum dots, as would be expected, are more versatile and offer more possibilities for band gap engineering, with gap values (electronic and optical) between those of the corresponding Si and Ge dots. Our results support the quantum confinement theory for all three types of QDs.

We present a density functional theory (DFT) study of ultra-thin finite hydrogen and halogen passivated germanium nanowires implies that surface effects significantly influence their structural, cohesive and electronic properties, which plays important role in the fabrication of nanodevices such as field effect transistors and sensors. We show that full coverage of halogen passivations i.e. with fluorine (F), chlorine (Cl) and bromine (Br) in particular, reduces the band gap of the [1 1 0] GeNWs drastically. Moreover, we find that, Halide-terminated especially chlorine and bromine terminated Ge nanowires show greater ambient stability with increasing molecular weight of the halogen species.