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Using density functional theory, we have investigated the structural, electronic and magnetic properties of infinitely periodic organometallic vanadium-anthracene ($[V_2Ant]_\infinity)$ and $[V_4(BNAnt)_2]_\infinity$(where BNAnt is B-N…

We present the results of first-principle calculations using the Vienna Ab-initio Simulation Package (VASP) for a new class of organometallics labeled TM3C6O6 (TM =Sc, Ti, V, Cr, Fe, Co, Ni and Cu) in the form of planar, two-dimensional,…

Doping of the graphene lattice with transition metal atoms resulting in high magnetic anisotropy energy (MAE) is an important goal of materials research owing to its potential application in spintronics. In this article, by using…

Metal-to-insulator transitions (MITs), particularly near room temperature, have been extensively studied in nonmagnetic and conventional ferromagnetic and antiferromagnetic systems, yet the co-emergence of MIT and altermagnetism (AM)…

Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multi-decker…

New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…

Janus MXenes, a new category of two-dimensional (2D) materials, shows promising potential for advances in optoelectronics, spintronics and nanoelectronics. Our theoretical investigations not only provide interesting insights but also…

Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…

A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in graphene lattice, which brings some interesting modification to magnetic and…

We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theory (DFT) withreliable implementations of the electron…

Altermagnets exhibit characteristics akin to antiferromagnets, with spin-split anisotropic bands in momentum space. RuO$_2$ has been considered as a prototype altermagnet; however, recent reports have questioned altermagnetic ground state…

For temperatures T well above the ordering temperature T*=3.0+-0.2K the magnetic properties of the metal-organic material Mn[C10H6(OH)(COO)]2x2H20 built from Mn^2+ ions and 3-hydroxy-2-naphthoic anions can be described by a S=5/2 quantum…

The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…

Structural and magnetic properties have been studied for polycrystalline Zn_{1-x}TM_xO, where TM (transition metal ions) = Mn, Fe, and Co. No bulk ferromagnetism was observed for single-phase materials, contrary to the existing theories.…

The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

Half metallic ferromagnetic compounds (HMF) are intensively explored for their potential in spintronics application. According to theoretical studies, HMF are those materials where the conduction mechanism is due to one type of spin state,…

The multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical and magneto-optical are of keen interest to several practical implications. In the roadmap of designing such materials, in the…

The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…

We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…