Impact of samarium on magnetic and optoelectronic properties of magnesium-based MgSm2X4 (X = S and Se) spinels for spintronics.

Investigating novel compounds has become necessary due to the need for sophisticated materials in optoelectronic devices and spintronics. Because of their unique properties, magnesium-based spinels MgSm2X4 (X = S and Se) are very promising for these applications. We used the spin-polarized PBEsol for structural properties and the PBEsol functional for mechanical behavior, both using the WIEN2k code.

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the NbScAC (A = Al, Si) compounds.

Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined NbScAC MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (C), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability.

Correction: Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl (R = Be and Mg) halide perovskites: a DFT study.

[This corrects the article DOI: 10.1039/D3RA02640J.].

Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl (R = Be and Mg) halide perovskites: a DFT study.

To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code. In this study, the research makes use of the WIEN2K simulation code, employing the plane-wave and self-consistent (PWSCF) approach. The cut-off energy, responsible for distinguishing core and valence states, is established at -6.

Probing the physical properties for prospective high energy applications of QMnF (Q = Ga, In) halide perovskites compounds employing the framework of density functional theory.

We use WIEN2K to conduct density functional theory computations to explore the structural, thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF (Q = Ga, In). The application of the Birch-Murnaghan equation to the energy volume, formation energy, and tolerance factor confirms the structural stability of these two QMnF (Q = Ga, In) materials. The thermodynamic stability of the compounds is confirmed by the results of the phonon calculation, while the mechanical stability is confirmed from the values of the elastic constants.

Probing the physical properties of MLiCeF (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework.

Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of MLiCeF (M = Rb and Cs) double perovskite compounds were investigated using modeling in the DFT framework. The Birch-Murnaghan fitting curve used for the optimization showed that these two compounds are structurally stable. The elastic properties of the MLiCeF (M = Rb and Cs) double perovskite compounds were examined using the IRelast code.

Investigating the Physical Properties of Thallium-Based Ternary TlXF (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications.

In the present work, several properties of fluoroperovskites are computed and examined through the approximations of trans- and blaha-modified Becke-Johnson (TB-mBJ) and generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) integrated within density functional theory (DFT). The lattice parameters for cubic TlXF (X = Be, Sr) ternary fluoroperovskite compounds at an optimized state are examined and their values are used to calculate the fundamental physical properties. TlXF (X = Be and Sr) cubic fluoroperovskite compounds contain no inversion symmetry and are thus a non-centrosymmetric system.

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO (B = Ti & Fe) for high energy applications.

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO compounds through the first-principles approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U.