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We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…
Magnetic properties of the silver vanadium phosphate Ag(2)VOP(2)O(7) are studied by means of magnetic susceptibility measurements and electronic structure calculations. In spite of the layered crystal structure suggesting 1D or 2D magnetic…
One-dimensional Cr2NO2 nanoribbons cutting from the oxygen-passivated Cr2NO2 MXene are investigated by using density functional theory. The wide nanoribbons have ferromagnetic ground states and are half-metals, independent of their…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
Vanadium tetracyanoethylene (V[TCNE]$_\text{x}$) is an organic-based ferrimagnet that exhibits robust magnetic ordering (T$_\text{C}$ of over 600 K), high quality-factor (high-Q) microwave resonance (Q up to 3,500), and compatibility with a…
The materials with spin-polarized electronic states have attracted a huge amount of interest due to their potential applications in spintronics. Based on first-principles calculations, we study the electronic characteristics of a series of…
Graphene nanodisk is a graphene derivative with a closed edge. The trigonal zigzag nanodisk with size $N$ has $N$-fold degenerated zero-energy states. A nanodisk can be interpletted as a quantum dot with an internal degree of freedom. The…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
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…
Vanadium based dichalcogenides, VSe$_2$, are two-dimensional materials in which magnetic Vanadium atoms are arranged in a hexagonal lattice and are coupled ferromagnetically within the plane. However, adjacent atomic planes are coupled…
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…
Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons…
We design spin filters for particles with potentially arbitrary spin S (= 1/2, 1, 3/2,....) using a one-dimensional periodic chain of magnetic atoms as a quantum device. Describing the system within a tight-binding formalism we present an…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
We report the theoretical prediction of a new class of spintronic materials, namely bipolar magnetic semiconductor (BMS), which is also supported by our experimental data. BMS acquires a unique band structure with unequal band gaps for spin…
Using first-principles calculations, we explore the possibility of functionalized graphene as high performance two-dimensional spintronics device. Graphene functionalized with O on one side and H on the other side in the chair conformation…
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…
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 spintronic properties of curved nanostructures derived from two-dimensional topological insulators (2DTI's) are explored theoretically with density functional theory-based (DFT) calculations and tight-binding models. We show that curved…