Related papers: Growth model investigation of Vanadium-Benzene Pol…
Based on first-principles density functional theory calculations we explore electronic and magnetic properties of experimentally producible sandwiches and infinite wires made of repeating benzene molecules and transition-metal atoms of V,…
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…
We investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz) sandwich polymers by means of density functional calculations. [V(Bz)]$_{\infty}$ is found to be…
Using density functional theory, we have investigated the electronic and magnetic properties of finite-size as well as infinitely periodic organometallic vanadium-borazine systems for their possible applications in spintronics devices. From…
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…
Using density functional theory, we investigate TM-cyclopentadienyl-benzene sandwich molecular wires (SMWs) which are composites of TM-cyclopentadienyl and TM-benzene wires (TM = transition metal (V, Fe)). All the SMWs are found to be…
We report the local (NMR) and bulk (magnetization and heat capacity) properties of the vanadium-based S=1/2 uniform spin chain compound Bi6V3O16(Bi4V2O10.66). In the low-temperature {\alpha} phase, the magnetic ions (V4+) are arranged in…
Measurements of the static magnetic susceptibility and of the nuclear magnetic resonance of multiwalled vanadium-oxide nanotubes are reported. In this nanoscale magnet the structural low-dimensionality and mixed valency of vanadium ions…
Magnetic properties of quasi one-dimensional vanadium-benzene nanowires (VBNW) are investigated theoretically with the absorption of gas molecules-NO and NO2. With the increase adsorption of NO on VBNW, the phase transition from half metal…
The paper presents a theoretical study of magnetocaloric properties of polyoxovanadate molecular magnet V6 containing 6 vanadium ions carrying quantum spins $S = 1/2$. The characteristic property of such structure is the presence of two…
The Magnetic Eden Model (MEM) with ferromagnetic interactions between nearest-neighbor spins is studied in $(d+1)-$dimensional rectangular geometries for $d = 1,2$. In the MEM, magnetic clusters are grown by adding spins at the boundaries…
The mechanism of ferromagnetism stability in sandwich clusters V$_n$(C$_6$H$_6$)$_{n+1}$ has been studied by first-principles calculation and model analysis. It is found that each of the three types of bonds between V and benzene (Bz) plays…
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…
The magnetic moment and spin-polarized electron transport properties of triangular graphene flakes surrounded by boron nitride sheets (BNC structures) are studied by using first-principles calculations based on density functional theory.…
Molecular wires with high electrical conductance are desirable components for future molecular-scale circuitry. However, their conductance typically decays exponentially with increasing length. Here, we report a novel discovery that the…
The structural, electronic, and vibrational thermodynamic properties of the (ZnO)$_n$ (n=2-16) clusters are studied using density functional - full potential computations. The results show, small clusters up to $n=9$ stabilize in the 2D…
An exhaustive numerical investigation of the growth of magnetic films in confined $(d+1)$-dimensional stripped geometries ($d=1,2$) is carried out by means of extensive Monte Carlo simulations. Thin films in contact with a thermal bath are…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
The electron transport though ferromagnetic metal-superconducting hybrid devices is considered in the non-equilibrium Green's function formalism in the quasiclassical approximation. Attention if focused on the limit in which the exchange…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…