First‐Principles Calculations to Investigate Structural, Electronic, Mechanical, Optical, and Magnetic Properties of RhNbSb Half‐Heusler Compound

Structural, mechanical, electronic, optical and magnetic properties of the cubic RhNbZ (Z = Li, Si, As) half-Heusler compounds is reported using density functional theory (DFT) as implemented in quantum espresso simulation package. Structurally, the compounds are most stable when they are in type I atomic arrangement. Studies of mechanical properties indicate that all the three compounds are ductile in nature and mechanically stable. Calculations of electronic band structure and density of states (DOS) affirm that RhNbSi is a semi-conductor with an indirect band gap of 0.662 eV and 1.0095 eV from generalized gradient approximation (GGA) and GGA+U approaches respectively, where U is Hubbard parameter, RhNbLi has metallic property under both GGA and GGA+U approaches whereas RhNbAs has metallic nature under GGA prediction but it has half-metallic property under GGA+U approach, a property which is essential for spintronic applications. Optical parameters such as dielectric function, reflectivity, refractive index, extinction coefficient, absorption coefficient, optical conductivity and electron energy loss were estimated in the photon energy range of 0–40 eV. Results from these properties calculations reveal that both absorption coefficient and optical conductivity have maximum values whereas electron energy loss has minimum value in the lower energy ranges which show that the materials under our study can be considered as potential candidates for optoelectronic applications. From magnetic property calculations, RhNbSi is predicted to be nonmagnetic material but RhNbLi and RhNbAs have magnetic nature.

DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

The principles calculations based on Density functional theory (DFT) is adopt of the generalized gradient approximation (GGA). It has studied electronic, mechanical properties lattice constant, cohesive Energy, density of state, bulk modulus, partial density, electronic state density and band structure including diamond structure of C, SI, and Hypothetical (SIC). This study aimed to investigated of the behavior of atoms carbon and silicon in diamond structure using (GGA) density functional theory, study Ground state structure of silicon-carbon (SIC) with diamond structure. The result of GGA calculation is obviously through the electronic properties of carbon, silicon and Hypothetical (SIC) in diamond structure it shows that they correspond with the existing experimental values distribution of crystal band gap and partial density of states. From the results of mechanical properties we can know that they are materials. Though the hardness and stiffness of Silicon- Carbon is lower than diamond, it is superior to the materials of Silicon as a good semiconductor materials.

The structural, electronic and thermodynamic properties of LaRuX (X = Si, Ge) compounds are investigated using density functional theory by the Wien2k code. Using the first-principles procedure, the Hubbard parameter of La 5d electrons and Ru 4d electrons of LaRuX (X = Si, Ge) compounds is calculated. In these calculations, the exchange–correlation potential is calculated using the generalized gradient approximation (GGA) and generalized gradient approximation plus Hubbard parameter (GGA + U). The calculated results indicate that LaRuX (X = Si, Ge) compounds are stable in the nonmagnetic phase. The electron density of states and band structure of LaRuX (X = Si, Ge) compounds within GGA and GGA + U approaches in the presence of spin orbit coupling are calculated. The obtained results of the electronic band structure show that LaRuX (X = Si, Ge) compounds have metallic behavior. Furthermore, thermodynamic properties of LaRuX (X = Si, Ge) compounds using the quasi-harmonic Debye model within GGA and GGA + U approaches are investigated.

A systematic DFT study of the structural, electronic and magnetic properties of 3d transition metal based double perovskites Rb2MCl6 (M = V, Cr, Mn)

Electronic structure of REFe2 (RE = Dy, Ho and Er) intermetallic compounds: Ab initio spin-density functional theory

Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory

The nickel doped nanocrystalline ZnS thin films were deposited onto glass substrates by chemical bath deposition (CBD). Also ZnS:Ni nanoparticles were synthesized by CBD/co-precipitation method. Powder X-ray diffraction (p-XRD) studies demonstrate that both thin films and nanoparticles correspond to sphalerite (cubic) phase of ZnS with slight shift towards higher 2θ values due to incorporation of nickel in the ZnS lattice. The crystallite sizes estimated by Scherrer equation were 4 and 2.6 nm for ZnNiS thin films and nanoparticles, respectively. Scanning Electron Microscopy (SEM) images reveal that the morphology of thin films is based on quasi-spherical particles with nano scale dimensions. Energy Dispersive X-ray (EDX) spectroscopy confirms that the as-deposited thin films have a stoichiometry consistent with the nickel doped ZnS. Full-potential linearized augmented plane wave (FP-L/APW) method based on spin-polarized density functional theory (DFT) was employed to investigate the electronic and magnetic properties of ZnNiS for the doping concentration. Exchange-correlation functional was studied using generalized gradient approximation (GGA + U) method. Electronic band structures and density of states (DOS) demonstrate 100% spin polarization (half metallicity) with ferromagnetic exchange interactions. Superconducting quantum interference device (SQUID) analysis confirms the theoretical observation of ferromagnetism in nickel doped ZnS. These ZnS based half metallic ferromagnets seem to have virtuous applications in future spintronic devices.

In this study, electronic, magnetic and mechanical properties of Al4As3Co and Ga4As3Co compounds have been investigated in detail. All the calculations have been done by using Vienna Ab initio Simulation Package by using Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). M4As3Co (M: Al, Ga) compounds have simple cubic structure and they have F-43m space group with 216 space number. In order to find most suitable magnetic order, ferromagnetic and three type of antiferromagnetic orders have been employed. Although all the ground state energies for both of our materials are close to each other, it is understood that, energetically most stable magnetic order is ferromagnetic order. After optimization procedure, electronic band structures with density of states have been plotted. Plots prove that, Al4As3Co compound has semiconductor nature with very little direct band gap 0.044 eV while Ga4As3Co compound has zero indirect band gap. Finally, elastic constants have been calculated and important mechanical properties have been estimated. As result of these estimation, it could be said that our materials are mechanically stable.

Theoretical investigation on electronic structural, magnetic, mechanical and thermodynamic properties of SrPuO3 perovskite oxide has been accomplished within density functional theory (DFT). For exchange correlations generalized gradient approximation (GGA), on-site coulomb repulsion (GGA + U) and modified Becke-Johnson (mBJ) have been used. The calculated structural parameters including lattice constant were found in good agreement with the available experimental and theoretical results. The spin polarized electronic band structure and density of states present half-metallic nature for the compound with majority spin (spin up states) as metallic and minority spin (spin down states) as semi-conducting. The large value of magnetic moment equal to 4 μB was found for the compound. Elastic and mechanical properties have been predicted under ambient conditions. Moreover, thermodynamic parameters like Debye temperature (θD), specific heat (CV), entropy (S) etc have been calculated using quasi-harmonic Debye model under different temperature and pressure values.

Permanent magnets with high magnetic properties are used in many areas like motors, generators, magnetic separators, handles, electron tubes, magnetic resonance imaging systems, health, electronics, automotive, and mining. Due to their easy and inexpensive production methods, most common permanent magnets are ferrite magnets. However, the quest for finding new and alternative permanent magnets is still in progress. Thus, in this study, lattice parameters (a, c), equilibrium lattice volume (V), density (ρ), formation energy (Ef), Wyckoff positions, magnetic moments, density of states. and electronic band structure of SmNi2Fe are investigated using density functional theory (DFT) calculations. For exchange-correlation relations, PBE method within generalized gradient approximation (GGA) and (GGA + U) is used. With a 8.628 μB (GGA) and 9.886 μB (GGA + U) total magnetic moment, SmNi2Fe shows a strong permanent magnetism. Obtained negative formation enthalpy of SmNi2Fe (− 1.526 eV/f.u.) clearly shows that studied material can be synthesized experimentally. Besides, density of states and spin polarized electronic band structures indicate that SmNi2Fe is metallic. Calculated lattice parameters of SmNi2Fe are in good agreement with literature.

First principle calculation of structural, electronic and optical properties of CdS and doped Cdx-1AxS (A=Co, Fe, Ni) compounds

The electronic, mechanical and thermodynamic properties of XO ( \( {\rm X}= {\rm Am}\) , Cd, Mg, and Zr) compounds are studied by performing density functional theory (DFT) calculations. We have calculated the elastic constant, various moduli, phonon dispersion relation, and density of phonon state, heat capacity, density of state, electronic band structure, Debye temperature, free energy and enthalpy of the compounds. For this goal, we have performed our calculations within local density approximation (LDA) functional with ultra-soft pseudopotentials (USP) and generalized gradient approximation (GGA). According to the obtained results, it is found that i) CdO and ZrO compounds are ductile and MgO is a brittle material; ii) ZrO is less stable against shear forces than MgO and CdO; iii) at high temperatures, the heat capacity and Debye temperature approach a constant value for all compounds; iv) at temperatures higher than 60K, the averaged sound velocity in CdO is higher than MgO and ZrO; v) the ZrO and CdO are treated properly using GGA.

First-principles study of the electronic structure, magnetism, and phonon dispersions for CaX (X = C, N) compounds

The growing global energy crisis necessitates the search for sustainable and environmentally friendly alternatives to fossil fuels. In this study, the first-principles, density functional theory (DFT) calculations were employed to investigate the structural, electronic, optical, and mechanical properties of the all-inorganic halide perovskite compound CsPbI3, a promising material for clean energy applications. Using the generalised gradient approximation (GGA-PBE functional) within the Materials Studio Software, the crystal structure was optimized, and the electronic band structure, density of states (DOS), and optical properties were calculated and analyzed. The results revealed that the inorganic halide perovskite CsPbI₃ exhibits a suitable bandgap and strong optical absorption, making it a potential candidate for efficient solar cell applications. Mechanical property calculations, including elastic constants, bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio, confirmed the material’s mechanical stability, satisfying the stability criteria for cubic systems. The material resisted shear deformation and ductile behaviour, as indicated by a bulk-to-shear modulus ratio (B/G) of 2.01 and supportive Pugh’s and Poisson’s ratios. Furthermore, low reflectance and high optical conductivity suggest excellent optoelectronic performance, while thermodynamic analysis confirmed its stability under operating conditions. Overall, the study provides valuable theoretical insights into the suitability of CsPbI3 perovskite for solar energy harvesting and other energy-related applications, contributing to the advancement of clean and sustainable energy technologies.