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

[This corrects the article DOI: 10.1371/journal.pone.

Computational insights of double perovskite NaCaCdH hydride alloy for hydrogen storage applications: a DFT investigation.

Prospective use of perovskite hydride materials in H storage a crucial element of clean energy systems has drawn a lot of attention. The structural, electrical, mechanical, thermodynamic, and H storage qualities of NaCaCdH hydride alloys were examined in this work using DFT. According to the structural properties, NaCaCdH has space group 225 (Fm3m), and optimized lattice parameters and volume of NaCaCdH are 3.

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.

Computational investigation on physical properties of lead based perovskite RPbBr (R = Cs, Hg, and Ga) materials for photovoltaic applications.

In the modern era, the major problem is solving energy production and consumption. For this purpose, perovskite materials meet these issues and fulfill energy production at a low cost. Density functional theory and the Cambridge Serial Total Energy Package (CASTEP) are used to examine the characteristics of the cubic inorganic perovskites RPbBr (R = Cs, Hg, and Ga).

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.

Influence of Zirconium (Zr) Substitution on the Crystal Structure and Optical and Dielectric Properties of SrMg(SnZr)O Ceramics.

In this work, new compositions of SrMg(SnZr)O 0.00 ≤ ≤ 0.06 ceramics are designed and synthesized by the conventional solid-state route.

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.].

Impact of Cobalt Doping on the Structural, Optical, and Dielectric Properties of MgAlO Spinel Material.

Nanomaterials (NMs) with structural, optical, and dielectric properties are called functional or smart materials and have favorable applications in various fields of material science and nanotechnology. Pure and Co-doped MgAlO were synthesized by using the sol-gel combustion method. A systematic investigation was carried out to understand the effects of the Co concentration on the crystalline phase, morphology, and optical and dielectric properties of Co-doped MgAlO.

Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX (Cl, Br, I) halide perovskite materials.

The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the researcher's attention, and huge work is ongoing for the search of such materials. Furthermore, due to demand for their utilization in diverse applications, such as photovoltaic and optoelectronics, these inorganic-halide materials have become more enchanting for engineers. In the present work, all the key properties, including structural, electronic, optical, and mechanical, of rubidium based RbVX (where X is chlorine, bromine, and iodine) materials were extensively studied first-principle density functional theory (DFT).

Investigation of conduction mechanism and UV light response of vertically grown ZnO nanorods on an interdigitated electrode substrate.

Vertically aligned zinc oxide nanorod (ZnO-NR) growth was achieved through a wet chemical route over a comb-shaped working area of an interdigitated Ag-Pd alloy signal electrode. Field-emission scanning electron microscopy images confirmed the formation of homogeneous ZnO-NRs grown uniformly over the working area. X-ray diffraction revealed single-phase formation of ZnO-NRs, further confirmed by energy-dispersive X-ray spectroscopy analysis.

Comparative Study of Chemically Treated Sugarcane and Kevlar Fiber to Develop Brake Resistance Composites.

Recently, much research has revealed the increasing importance of natural fiber in modern applications. Natural fibers are used in many vital sectors like medicine, aerospace and agriculture. The cause of increasing the application of natural fiber in different fields is its eco-friendly behavior and excellent mechanical properties.

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.

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.

Application of ZnO-NRs@Ni-foam substrate for electrochemical fingerprint of arsenic detection in water.

Arsenic (As) is the most carcinogenic and abundantly available heavy metal present in the environment. Vertically aligned ZnO nanorod (ZnO-NR) growth was achieved on metallic nickel foam substrate a wet chemical route and it was used as an electrochemical sensor towards As(iii) detection in polluted water. Crystal structure confirmation, surface morphology observation and elemental analysis of ZnO-NRs were conducted using X-ray diffraction, field-emission scanning electron microscopy and energy-dispersive X-ray spectroscopy, respectively.