Pitfalls of Exchange-Correlation Functionals in Descriptions of Magnetism: Cautionary Tale of the FeRh Alloy

The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past. Here, we have investigated the performance of various exchange-correlation (XC) functionals within the DFT formalism for this challenging binary alloy. We have employed Local Spin Density Approximation (LSDA), various Generalized Gradient Approximations (GGAs), and newly developed Strongly Constrained and Appropriately Normed (SCAN) meta-GGA functional. Our results show the limitations of any single functional in capturing the intricate interplay of structural, electronic, and magnetic properties in FeRh. While SCAN can accurately describe some magnetic features and phonon dispersion, it significantly overestimates the Fe-Fe magnetic interactions, leading to an unreasonable magnetic ordering temperature. Conversely, the Perdew-Burke-Ernzerhof (PBE) GGA exhibits the opposite behavior. These findings highlight the challenges in simulating materials with partially filled $d$-shells using DFT, underscoring the crucial need for developing a versatile XC functional that can effectively account for the multifaceted nature of such systems.Comment: 8 pages, 5 figure

Ultra-narrow and widely tunable Mn^(2+) Emission from Single Nanocrystals of ZnS-CdS alloy

Extensively studied Mn-doped semiconductor nanocrystals have invariably exhibited photoluminescence (PL) over a narrow energy window of width <= 149 meV in the orange-red region and a surprisingly large spectral width (>= 180 meV), contrary to its presumed atomic-like origin. Carrying out emission measurements on individual single nanocrystals and supported by ab initio calculations, we show that Mn PL emission, in fact, can (i) vary over a much wider range (~ 370 meV) covering the deep green-deep red region and (ii) exhibit widths substantially lower (~ 60-75 meV) than reported so far, opening newer application possibilities and requiring a fundamental shift in our perception of the emission from Mn-doped semiconductor nanocrystals.Comment: 5 pages, 5 figure

Garcinol loaded vitamin E TPGS emulsified PLGA nanoparticles: preparation, physicochemical characterization, in vitro and in vivo studies

Garcinol (GAR) is a naturally occurring polyisoprenylated phenolic compound. It has been recently investigated for its biological activities such as antioxidant, anti-inflammatory, anti ulcer, and antiproliferative effect on a wide range of human cancer cell lines. Though the outcomes are very promising, its extreme insolubility in water remains the main obstacle for its clinical application. Herein we report the formulation of GAR entrapped PLGA nanoparticles by nanoprecipitation method using vitamin E TPGS as an emulsifier. The nanoparticles were characterized for size, surface morphology, surface charge, encapsulation efficiency and in vitro drug release kinetics. The MTT assay depicted a high amount of cytotoxicity of GAR-NPs in B16F10, HepG2 and KB cells. A considerable amount of cell apoptosis was observed in B16f10 and KB cell lines. In vivo cellular uptake of fluorescent NPs on B16F10 cells was also investigated. Finally the GAR loaded NPs were radiolabeled with technetium-99m with >95% labeling efficiency and administered to B16F10 melanoma tumor bearing mice to investigate the in vivo deposition at the tumor site by biodistribution and scintigraphic imaging study. In vitro cellular uptake studies and biological evaluation confirm the efficacy of the formulation for cancer treatmen

Machine learning and deep learning-based approach in smart healthcare: Recent advances, applications, challenges and opportunities

In recent years, machine learning (ML) and deep learning (DL) have been the leading approaches to solving various challenges, such as disease predictions, drug discovery, medical image analysis, etc., in intelligent healthcare applications. Further, given the current progress in the fields of ML and DL, there exists the promising potential for both to provide support in the realm of healthcare. This study offered an exhaustive survey on ML and DL for the healthcare system, concentrating on vital state of the art features, integration benefits, applications, prospects and future guidelines. To conduct the research, we found the most prominent journal and conference databases using distinct keywords to discover scholarly consequences. First, we furnished the most current along with cutting-edge progress in ML-DL-based analysis in smart healthcare in a compendious manner. Next, we integrated the advancement of various services for ML and DL, including ML-healthcare, DL-healthcare, and ML-DL-healthcare. We then offered ML and DL-based applications in the healthcare industry. Eventually, we emphasized the research disputes and recommendations for further studies based on ou

Ecological assessment of pit lakes in Raniganj, India: Application of different indices and multivariate statistics

ABSTRACTCoal mine generated open pit lakes are well distributed in Raniganj coal field area, West Bengal, India. This paper screened out ecological state macrophyte index (ESMI), water quality index (WQI) and multivariate statistical methods to assess the ecological status of four pit lakes, Nagrakonda, Joyalbhanga, Dalurbandh, and Kumardihi. Seven water quality parameters (pH, total dissolved solids, dissolved oxygen, Secchi depth nitrate, chloride, and phosphate) and six sediment quality parameters (pH, organic carbon, bulk density, particle density, available nitrogen and phosphorus) were analyzed for one year on a monthly basis from four pit lakes. The abundance and diversity of aquatic macrophytes were also analyzed. In the studied pit lakes, water and sediment quality variables showed significant spatial variation. WQI showed that the water quality in all pit lakes was good and according to ESMI these lakes were categorized into good ecological status. The results of this study indicated the values of water quality and macrophyte based indices highlighted the ecological condition of the pit lakes of the study sites thus should be considered it as reliable tool for assessing of the ecological status of any wetlands

Electronic structure of Mn_0.25TaS₂

The electronic structure of Mn0.25TaS2 has been studied with ab-initio electronic structure calculations. Various magnetic configurations have been considered for the ordering of the spins on Mn. Despite the typical separation of the Mn atoms being ~6 &#197;, one finds that the ferromagnetic configuration is strongly stabilized. This is traced to a pathway between Mn dz2 orbitals and Ta dz2 orbitals which results in a strong exchange coupling of the Mn spins in the c direction

Spatial pattern analysis of zooplankton and surface water of pit lakes (Raniganj coal field, India)

ABSTRACTOpen pit technique is often the simplest and most cost effective mining technology. Coal mining, which began in 1774 in Raniganj, West Bengal, India, led to many abandoned pits, which led to the formation of pit lakes. Mining has a tablvariety of environmental ramifications around the world. On the other hand, the pit lakes of the Raniganj coal field (RCF) are being used for recreational purposes. Knowledge of the spatial pattern in the zooplankton population and surface water quality in pit lakes waters of the Raniganj coal field region is rather limited. Sixteen pit lakes in the RCF in West Bengal, India, were investigated from January 2019 to December 2021. In the present study, we analyzed the spatial pattern and mode of distribution of zooplankton communities based on Coefficient of dispersion methods. To perform a comprehensive analysis of the water quality condition of this study area, we apply water quality index (WQI) methods. A total of 51 taxa were identified and the density was primarily dominated by rotifers. The most dominant species were: Brachionus forficula, Paracyclops sp. and Sida sp. Clumped type of zooplankton distribution pattern was observed in the studied pit lakes. The water quality in most of the studied pit lakes was poor. All the water quality parameters showed significant spatial variations as per Kruskal-Wallis test. The clustering technique produces three groups of pit lakes that are particularly convincing as the pit lakes in these groups showed comparable characteristics

Pregnancy and non-valvular heart disease - Anesthetic considerations

Non-valvular heart disease is an important cause of cardiac disease in pregnancy and presents a unique challenge to the anesthesiologist during labor and delivery. A keen understanding of the underlying pathophysiology, in addition to the altered physiology of pregnancy, is the key to managing such patients. Disease-specific goals of management may help preserve the hemodynamic and ventilatory parameters within an acceptable limit and a successful conduct of labor and postpartum perio