A first-principles study of orthorhombic CeCrO3 is carried out to investigate its structural, electronic, magnetic, elastic, and thermodynamic properties. The results confirm the stability of the orthorhombic perovskite structure. Electronic calculations indicate half-metallicity within the GGA and SCAN approximations with a magnetic moment of 8 µB. A systematic GGA + U investigation reveals a transition to a semiconducting state with increasing electron correlation, yielding a band gap of 3.02 eV, in excellent agreement with the experimental optical gap of 3.04 eV. The material exhibits a robust ferromagnetic ground state dominated by Cr moments, with contributions from Ce and O through orbital hybridization. Elastic analysis reveals a stiff, moderately ductile with a poisson’s ratio of 0.266, and anisotropic material, while thermodynamic properties confirm strong bonding and thermal stability. These findings highlight CeCrO3 as a promising candidate for spintronic, magnetoelectric, and multifunctional applications.

The potential applications of the cubic phase of CsNbO3 perovskite have been explored by examining its elastic, electronic, and photocatalytic characteristics using a first-principles approach. The structural robustness when subjected to pressure has been verified by studying the computed elastic constants. Its substantial elastic moduli, hardness, and toughness values propose its suitability for various engineering applications. A transition from flexibility to fragility is observed at pressures exceeding 10GPa. The CsNbO3 material demonstrates an indirect and narrow band gap, making it a promising candidate in optoelectronic applications. Changes in the band gap due to pressure indicate adjustments in orbital hybridization. The material's low effective carrier mass and high carrier mobility anticipate favorable electrical conductivity. Assessments of the potentials at the conduction band (CB) and valence band (VB) edges underscore the remarkable capacity of CsNbO3 for activities such as water-splitting and promoting sustainable energy production.

The investigation of the magnetic characteristics and hysteresis behavior in Tetraphenylene-like nanostructures revealed that ground-state phase diagrams reveal varying stable spin configurations depending on the temperature (T), exchange coupling parameters (Jaa and Jab), external magnetic (H) and crystal (D) fields. Monte Carlo simulations showed the thermal magnetic behavior, particularly the blocking temperature (TB) and compensation temperature (Tcomp), under the impact of these parameters. Hysteresis loops were inspected depending on the parameters T, Jaa, Jab and D. The results suggest potential applications in data storage and memory devices, spintronics, and magnetic sensors.

This paper investigates the structural, electronic, and magnetic properties of SnC doped with transition metals (TMs) such as V, Cr, Mn, and Fe. The LDA and LDA + U approximations were employed to study the electronic properties of TM-doped SnC. Our findings demonstrate half-metallic behavior and ferromagnetism in these systems. We also calculated the Curie temperature for various TM concentrations and confirmed the mechanical and thermal stability of TM-doped SnC. Moreover, we extend zero-temperature first-principles DFT calculations of TM-doped SnC to finite-temperature Monte Carlo simulations using the Heat Bath algorithm to determine the curie temperature of Sn0.90TM0.10C (TM = V, Cr, Mn).These results enhance our understanding of doped SnC and provide valuable insights into its potential applications in advanced spintronic devices and nanotechnologies.

Understanding the magnetic properties of C-60 Fullerene nanostructures is crucial for their effective use in various applications. Doping, the substitution of atoms in the initial structure with alternate atoms, is a key focus of the current investigation, as it can significantly affect these properties. Since the initial structure is comprised of atoms with spins of the type sigma-1/2, various proportions of atoms with spins of type S-1 were introduced through doping. To unravel the impact of this process, the study began with the creation of ground-state phase diagrams. As doping levels increased, certain phases disappeared within these diagrams, emphasising the need to explore how such changes affect magnetic behaviours. Using Monte Carlo computation, the study examined the magnetic properties of C60, accounting for the influence of both external and crystal fields on the fullerene magnetisation. The ground-state phase diagrams were cross-validated with Monte Carlo simulations, ensuring the development of a robust understanding of the system's responses to doping, particularly at lower temperatures. This research aimed to uncover the intricate interplay between the number of doped atoms and the magnetic characteristics of C-60 Fullerene nanostructures, providing valuable insights into the behaviours and properties of such structures to support various potential applications in nanotechnology, particularly spintronics.

CeGaO3 structural, electronic, magnetic and mechanical properties have been extensively studied using GGA-PBE and mBJ-GGA-PBE with density functional theory (DFT). Our results shows that CeGaO3 exhibits half-metalic behavior for both cubic and orthorhombic structure, with mBJ-GGA-PBE providing a more accurate prediction of the delocalized 4f orbitals. Magnetic analysis shows that Ce-f electrons dominate the magnetism, with increased magnetization in the orthorhombic phase due to the increased localization of f electrons. Furthermore, calculated elastic constants of both cubic and orthorhombic CeGaO3 indicates its mechanical stability, moreover examining the anisotropy of both cubic and orthorhombic phases gives us deeper insight into the anisotropic behavior of the computed mechanical properties. These results contribute to a deeper understanding of CeGaO3 and have implications for its potential applications in materials science and technology.

This study investigates the magnetic properties of a disulfide-type monolayer nanostructure with mixed spins using Monte Carlo simulations. The findings reveal that the nanostructure's magnetic behavior is highly sensitive to variations in temperature (T), ferrimagnetic exchange coupling (JS sigma), external magnetic field (H), and crystal field (D) parameters. The blocking temperature (TB) and hysteresis loops were analyzed under varying parameter settings. The study provides valuable insights for designing advanced magnetic nanostructures with tailored properties, which are useful for data storage and sensing technologies. It also underscores the critical role of ferrimagnetic exchange coupling in maintaining magnetic stability and developing efficient materials.

Monte Carlo simulations of the square Husimi bilayer nanolattice reveal that both blocking temperature (tB) and coercive field (& planckh;C) were influenced by different physical parameters. These insights are crucial for optimizing magnetic devices and managing thermal effects. The study provides valuable guidance for the design of more efficient and stable magnetic systems. Bilayer magnetic ferrimagnetic nanosystems show diverse applications in nanotechnology, leveraging their magnetic properties for significant advancements across various technological fields.

Herein, we employed GGA + U and ab initio molecular dynamics to investigate the physical properties of copper thiocyanate (CuSCN). We demonstrated structural stability via equations of state and confirmed mechanical robustness through the elastic constants of its hexagonal phase. Later on, we assessed thermal stability at 300 K and 800 K over 60 ps. A detailed analysis of elastic properties revealed ductility and anisotropic compliance, indicating suitability for flexible applications. Following that, we observed a wide bandgap of 2.7 eV with strong Cu-d orbital contributions in the valence band. We also found a high refractive index of 2.28 and transparency in the visible-IR range, suggesting minimal optical losses. The charge-density maps revealed a mixed ionic-covalent-dative bonding that may underlie its remarkable thermal resilience. These insights offer precise parameters and establish a reusable in silico framework. Where CuSCN emerges as a multifunctional material with mechanical flexibility, thermal durability, and optoelectronic efficiency. This work also paves the way for high-throughput discovery of next-generation inorganic HTMs for stable, flexible perovskite solar cells.

The optoelectronic and photocatalytic properties of rare-earth components (RE = Ce, La, and Sm) incorporated into the SnS_2 structure were investigated using first principles simulations. The TB-mBJ (Tran–Blaha modified Becke–Johnson) approach was used to explore several novel properties. The observed electronic band gap energy of pure SnS_2 is E_g = 2.4 eV, which is in good agreement with the reported experimental value of E_g = 2.44 eV. Results show that doping SnS_2 with RE elements at a concentration of 6.25 SnS_2 . This reduction can be attributed to the smaller ionic radii of Ce^3+ , La^3+ , and Sm^3+ ions, as well as the appearance of new states hybridized by RE-4f within the band gap, leading to a remarkable enhancement of the absorption spectra in the visible light range. Additionally, the calculated edge positions of the conduction band minimum (CBM) and the valence band maximum (VBM) relative to the normal hydrogen electrode (NHE) for both pristine and RE-doped SnS_2 are optimal for water splitting. Consequently, doping SnS_2 with rare-earth elements appears to be a promising strategy for enhancing its photocatalytic activity in the visible light spectrum.

This study employs Monte Carlo simulations and applies the Ising Blume-Capel model to conduct a comparative analysis of the magnetic behaviour in graphene, graphyne, and graphdiyne nanolattices. By varying exchange coupling parameters, such as J(SS) and J(S sigma), while maintaining consistent conditions, the research investigates the distinct magnetic responses and blocking temperature behaviours of these nanostructures. The comparison reveals a clear trend in blocking temperatures, with TB-Graphyne > TB-Graphdiyne > TB-Graphene, highlighting the influence of atomic arrangement on their magnetic properties. These findings provide valuable insights into the stability of these materials under different conditions and offer important guidance for future material design and technological applications.

This study examines the dielectric features of a ferrielectric anthracene-like nanostructure using Monte Carlo simulations. The research identifies how stable spin configurations were influenced by various physical parameters, including external electric fields, crystal fields, and exchange coupling interations. Key findings include a phase transition from ferrielectric to superparaelectric with increasing temperature, and how changes in exchange coupling interations and external electric field affect polarization and dielctric susceptibility. Hysteresis analysis further reveals the impact of temperature and exchange parameters on the loop area and coercive fields. These results enhance understanding of the dielectric behavior in ferrielectric anthracene-like nanostructures and have implications for their use in advanced nanostructre applications.

This study investigates the ground state phase diagrams of a borophene-like nanostructure containing atoms with spin values S-1 and σ-3/2. In addition, the magnetic features of the nanosystem, comprising bilayers separated by non-magnetic planes L = 1, 2, and 3, were examined under varying physical parameters employing the Blum-Capel model under the Metropolis algorithm with the RKKY interactions. The Monte Carlo analysis indicates that the rising number of non-magnetic layers impacts the magnetization M and magnetic susceptibility χ marking the system’s transition from the ferromagnetic to superparamagnetic state and also affects the blocking temperature tB for L ≤ 3. Also, the hysteresis cycles exhibit magnetization plateaus as the parameter L rises, offering valuable insights in use of the borophene nanostructure for advancing spintronics and data storage nanotechnologies.

This study utilizes Monte Carlo simulations based on the Metropolis algorithm to delve into the dielectric properties of a hexagonal boron nitride nanolattice with mixed spins S-1 and σ-7/2. Initially it displays the phase diagram of the structure. Then, it examines the impact of the coupling interaction Jsσ, the external electric field Ez and the crystal field D on the system's polarization, dielectric susceptibility and the blocking temperature TB. Furthermore, the research explores the influence of Jσ, Ez, D and T on the hysteresis cycles and the coercive electric field Ec. The results reveal the distinguished dielectric properties of the hexagonal boron nitride nanolattice, which could be advantageous for a variety of nano-technological applications across flexible electronics, energy storage, nanophotonics, quantum computing, spintronics and sensing technologies.

Herein, the ground-state properties of the intermetallic compound NdPd and its magnetic observable curves as well as its magnetocaloric properties have been investigated using a combined Monte Carlo simulation and ab initio calculations. The calculated magnetic moment of Nd atom is 3.11 μB which is in agreement with the experimental one. Furthermore, it was established that the first two exchange couplings for Nd-Nd interactions present positive signs ( J_1=1.593 meV and J_2= 0.358 meV), where both correspond to ferromagnetic interactions. In good agreement with recent experimental works, the simulation results revealed that the NdPd compound orders ferromagnetically at T_c =16 K. It was moreover found that the isothermal magnetic entropy around the Curie temperature and the relative cooling power (RCP) in an applied magnetic field of 5 T are acceptable concurrence with those obtained in the laboratory. Besides, the good magnetocaloric properties of NdPd obtained here are quite convincing to predict that NdPd-based magnetic refrigeration can be considered a promising technology for cryogenic cooling systems within the range T < 20 K.

Using a thorough DFT analysis, this work investigates the electronic, magnetic, elastic, and optical phenomena in the cubic and orthorhombic phases of SmCrO3. The study explores the distinct qualities of both phases, such as their electronic features, magnetic behaviors, and elastic responses, using the GGA-PBE and mBJ-GGA-PBE methodologies. The study highlights the potential of SmCrO3 cubic and orthorhombic structures in spintronics and magnetic device applications by confirming their half-metallic nature. A deeper understanding of the electronic structure and magnetic stability of the materials results from the intricate interplay of spin effects and thorough investigation of magnetic interactions.

This study used Monte Carlo analysis to investigate how edge vacancies impact magnetic behavior in graphene-like nanostructures. The quantity and presence of edge vacancies intricately affected the magnetic response of the system. Moreover, the system displays an increased sensitivity to changes in coupling interaction and external magnetic field. This sensitivity may be due to the low number of atoms in the system. Furthermore, the hysteresis cycle area behavior was found to be influenced by both the temperature and the number of atoms in the system. The tunability and sensitivity of edge vacancies in graphene-like nanostructures hold great promise for innovations and advancements in nanotechnology.

This study uses Monte Carlo simulations to investigate the dielectric properties of a mixed nano Kagome lattice. The investigation explores the effects of exchange coupling interactions, temperature variations, and the crystalline field on blocking temperature and hysteresis loop characteristics. By conducting in-depth analysis and simulation, the study aims to provide a nuanced understanding of the dielectric behavior within a mixed nano Kagome lattice. The dielectric response in a nano Kagome lattice has potential applications in spintronics and nanotechnology.

In this study, we used Monte Carlo simulations to explore the dielectric properties of a graphene-type nanolattice, revealing significant effects on blocking temperature. The ferroelectric interaction and external electric field parameters greatly influence the nanolattice's dielectric and thermal properties. We observed a polarization plateau and multiple hysteresis loops, indicating stability and various polarization states. Unexpected ferroelectric behavior in graphene-based systems was confirmed experimentally in moire heterostructures, validating theoretical predictions. This aligns with models like the Ising model and enhances material stability and response, offering insights for precise control over dielectric properties in nanotechnology.