In this study, we investigate the structural, electronic, and elastic properties of the lead‐free halide perovskite CsSnCl 3 using first‐principles calculations based on density functional theory (DFT). The frequency‐dependent optical properties were evaluated through the complex dielectric function computed within time‐dependent density functional theory using the Sternheimer equation approach. The structural analysis reveals a stable cubic crystal structure with a lattice constant of 5.63 Å. The electronic band structure, calculated using the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional, shows a direct band gap of 1.06 eV, indicating promising semiconducting behavior suitable for optoelectronic applications. The elastic constants were also evaluated to understand the mechanical behavior of the compound. Key elastic parameters at zero pressure include a bulk modulus of 22.653 GPa, Pugh’s ratio of 2.299, and Poisson’s ratio of 0.305. These values confirm that CsSnCl 3 is mechanically stable and ductile. The combination of a suitable band gap and favorable mechanical characteristics positions CsSnCl 3 as a viable, environmentally friendly alternative to lead‐based perovskites for use in light‐harvesting devices. This article provides fundamental insights that support the potential applications of CsSnCl 3 in photovoltaic and optoelectronic technologies, while also contributing to the ongoing development of sustainable materials for next‐generation energy solutions.

In this work, the structural, mechanical, electronic, optical and magnetic properties of the RhNbSb half‐Heusler compound were examined and analyzed using density functional theory (DFT). According to the results, type I atomic arrangement is structurally the most stable for the compound. In all three of its atomic arrangement types, the compound is mechanically stable and ductile according to the analysis of its mechanical properties. Generalized gradient approximation (GGA) + U approach was applied in addition to GGA approach, where U is Hubbard parameter, to increase the accuracy of results in electronic band structure, density of states (DOS), and magnetic moments. Therefore, electronic band structure and DOS calculations demonstrate that the compound exhibits metallic properties in both its type I and type II atomic arrangements with GGA predictions. However, under GGA + U calculations, the compound becomes half metal when in type I but it still reflects metallic nature when in type II. The compound’s half‐metallic nature in type I under the GGA+U method suggests that it may be a good fit for spintronics applications in this type I of its atomic arrangement. The calculated total magnetic moment of the compound under GGA + U approach exactly fits with Slater–Pauling rule of half‐metallic nature in its type I atomic arrangement, a result that supports half‐metallic nature of the compound in type I atomic arrangement for electronic properties under GGA + U prediction. Furthermore, the compound might be taken into consideration for optoelectronic applications according to the results of computed optical characteristics.

This work investigates how interface trap charges (ITCs) affect the performance of biosensors made from junctionless nanowire field‐effect transistors (NWFETs) with triple hybrid metal gate dielectric modulated gates. The subthreshold sensitivity of double and triple metal gate silicon NWFET biosensors was investigated using the SILVACO ATLAS‐TCAD simulation tool, emphasizing the impacts of positive and negative ITCs. Simulations examined the impact of uniformly immobilized biomolecules within the nanogap cavity region and evaluated key electrical characteristics, such as transconductance, switching ratio, drain current, and threshold voltage, under trap charges of ±5 × 1012 cm−2 at the SiO2–silicon interface. Results showed that the triple hybrid metal gate device achieved an 184% improvement in threshold voltage shift compared to the double gate device when negative trap charges were present. The findings imply that integrating negative ITCs enhances the biosensor’s performance and accuracy, emphasizing its importance in device modeling and design optimization.

First‐principles investigation of the electronic structure and magnetic properties of Pt‐doped LiFeAs superconductors was performed using density functional theory (DFT) as implemented in the Quantum‐Espresso package. The calculations employed the PWscf code with projector‐augmented‐wave (PAW) pseudopotentials and the Perdew–Burke–Ernzerhof (PBE) exchange correlation functional. Platinum doping levels of 12.5%, 25%, 50%, and 100% were systematically investigated to assess their influence on the electronic and magnetic behavior of LiFeAs in nonmagnetic (NM), ferromagnetic (FM), and anti‐FM (AFM) configurations. The computed band structures, total density of states (TDOS), partial DOS (PDOS), and magnetic moments reveal that Pt doping causes notable redistribution of electronic states near the Fermi level and progressively suppresses magnetic ordering. In the pristine compound, Fe atoms exhibit magnetic moments of ~1.76 μB in the FM state and 1.58 μB in the AFM state, confirming significant spin polarization and the energetic favorability of AFM ordering. Upon Pt substitution, the Fe magnetic moments are reduced, and Pt atoms contribute negligibly to the total magnetism ( < 0.05 μB), consistent with their closed d‐shell character. For NM configurations, the DOS at the Fermi level, N ( E F ), decreases from 5.08 to 4.12 states/eV as the Pt doping level increases from 12.5% to 25%. In FM and AFM configurations, N ( E F ) values further drop to 2.10 and 1.74 states/eV, respectively. This reduction in N ( E F ) with increasing Pt content implies a weakening of the superconducting pairing channels, suggesting a suppression of superconductivity. However, the observed trends in DOS provide indirect but valuable insights into the interplay between electronic structure, magnetism, and superconductivity. These findings offer a theoretical foundation for tuning the magnetic and electronic properties of Fe‐based superconductors via Pt doping and pave the way for future investigations incorporating explicit superconductivity‐related calculations.

We present an extensive quantum Monte Carlo (QMC) study of a nearest‐neighbor, singlet‐projection model on the pyrochlore lattice that exhibits SO(N) symmetry and is sign‐problem‐free. We found that, in contrast to the previously studied two‐dimensional (2D) variations of this model that harbor critical points between their ground state phases, the non‐bipartite pyrochlore lattice in three spatial dimensions appears to exhibit a first‐order transition between a magnetically‐ordered (MO) phase and some, as yet uncharacterized, paramagnetic (PM) phase. We also observe that the MO phase survives to a relatively large value of N = 8 and that it is gone for N = 9.

In this study, we investigate the electronic, magnetic, and thermodynamic properties of a thin film made from topological insulator (TI) material exhibiting structure inversion asymmetry. Our results reveal that the energy obtained by diagonalizing the thin‐film Hamiltonian model is influenced by an external uniform magnetic field, oriented perpendicular to the substrate, as well as by the Rashba field. The resulting Landau level energy spectra are thoroughly analyzed, with a detailed investigation of the effects of hybridization and exchange interactions on these levels. Our findings reveal level crossings for different values of the exchange constant, Rashba coupling strength, and applied potential. Additionally, we explore the variations in the density of states as functions of energy and magnetic field strength. The Fermi energy fluctuations, at a fixed electron concentration, are computed as a function of the applied magnetic field. Our results demonstrate that by tuning the strength of the Rashba coupling, hybridization, and exchange interactions, the thin film can be controlled to exhibit either a conventional insulator or a TI. Employing well‐established statistical physics relations, we determine the partition function, ensure convergence, and calculate the average energy of the material. Notably, the magnetic susceptibility exhibits characteristic oscillatory peaks as a function of the inverse magnetic field, a signature of the de Haas–van Alphen effect in topological thin films under an external perpendicular magnetic field. Depending on the strength of the magnetic field, the material can exhibit either ferromagnetic or paramagnetic behavior. Furthermore, we evaluate the magnetocaloric impact across a range of temperatures and exchange interaction strengths due to the ferromagnetic substrate. Our study provides deeper insights into the interplay between Rashba spin–orbit coupling (RSOC), exchange interactions, and external magnetic fields in governing the electronic, magnetic, and thermal properties of thin film systems. Furthermore, our findings indicate that these thin films have potential applications in a wide range of technological fields, such as spintronics, valleytronics, and magnetocaloric.

This paper investigates the phase separation phenomena in low bandwidth manganites, such as Nd1-xCaxMnO3, focusing on the nanoscale effects. Specifically, it aims to understand the competing phase tendencies concerning particle size in the prototypical phase‐separated compound Nd0.65Ca0.35MnO3 (NCMO). Nanosized material was synthesized through sintering sol–gel derived powders at a temperature of 900°C. Using the Rietveld refinement technique, the structure of the NCMO was investigated. It was found that NCMO has an orthorhombic shape with the Pnma spatial group. Mn2p and Mn2s core‐level X‐ray photoemission spectroscopy confirms that Mn has +3, +4 ions coexist in the intended ratio. The transition from paramagnetic (PM) to ferromagnetic (FM) states is shown by magnetization measurements performed at H = 100 Oe. Observations of note include the disparity between zero‐field cooled (ZFC) and field cooled warming (FCW) magnetization, indicating a glassy behavior at lower temperatures, and the hysteresis loop between cooling and warming cycle in the presence of field magnetization. Isothermal magnetization loop analysis confirms the dominance of the antiferromagnetic (AFM) component at higher magnetic fields. However, the resistivity versus temperature data does not reveal an insulator–metal transition (IMT). Instead, the PM state in the sample shows conduction via variable range hopping.

Nanotechnology has undergone a revolutionary transformation since the discovery and synthesis of two‐dimensional (2D) graphene nanosheets, inspiring researchers to explore the properties of other 2D nanosheets. In this work, using density functional theory (DFT) calculations, we have explored the structural, thermodynamic, and electronic properties of graphene‐like 2D nanosheets: silicene (Si), germanene (Ge), and stanene (Sn), and the impact of transition metals (TMs)—Cr, Mn, and Fe on these structures. All the pristine and TM‐doped Si, Ge, and Sn nanosheets are likely to be formed naturally to their true energy minima, as none exhibit any molecular vibration in the imaginary frequency range, as confirmed by the infrared (IR) spectroscopy study. Moreover, compared to the pristine nanosheets, TM‐doped structures have significantly higher molecular stability since the average binding energy (ABE) negatively increases almost three times after being doped with these studied TMs. Additionally, the thermodynamic properties analyses have shown that doping Si, Ge, and Sn nanosheets with Mn or Fe increases the thermodynamic stability of the structures, whereas doping with Cr shows the opposite behavior, which confirms the former results. The favorable electric energy, including the reduction in the highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy gap (0.89–1.33 eV) due to doping with TMs, signifies their credibility to be used as an alternative to typical semiconductors in various devices. Taking these together, the Mn dopant significantly improves the structural, electric, thermodynamic, and magnetic properties of pristine Si, Ge, and Sn nanosheets, making them promising technologies, such as supercapacitors, nanosensors, spintronics, and energy storage devices.