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We evaluate the electronic, geometric and energetic properties of quasi 1-D wires formed by dangling bonds on Si(100)-H (2 x 1). The calculations are performed with density functional theory (DFT). Infinite wires are found to be insulating…
We consider electronic properties of hollandite vanadate K$_2$V$_8$O$_{16}$, a one-dimensional zigzag-chain system of $t_{2g}$ orbitals in a mixed valent state. We first calculate the Madelung energy and obtain the relative stability of…
Magnetism in bare uncapped gold nano-clusters is explored from a density functional theory perspective with scalar relativistic effects included via the pseudo-potential. The computed electronic structures of various nano-clusters reveal…
We report on the electronic and optical properties of two theoretically predicted stable spinel compounds of the form ZnB2O4, where B = Ni or Cu; neither compound has been previously synthesized, so we compare them to the previously studied…
Two-dimensional ferromagnetic (2D FM) half-metal holds great potential for quantum magnetoelectronics and spintronic devices. Here, using density functional calculations and magnetic pictures, we study the electronic structure and magnetic…
Using {\it ab initio} total energy density-functional theory calculations, we investigate the electronic, structural and magnetic properties of Manganese doped Germanium nanowires. The nanowires have been constructed along the [110]…
Controlling magnetism in low dimensional materials is essential for designing devices that have feature sizes comparable to several critical length scales that exploit functional spin textures, allowing the realization of low-power…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, thermodynamic, mechanical, thermoelectric, piezoelectric and…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
Spherical neodymium-iron-boron magnets are perman-ent magnets that can be assembled into a variety of structures due to their high magnetic strength. A one-dimensional chain of these magnets responds to mechanical loadings in a manner…
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose…
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…
Analyzing spin transport of quasi-2D electrons gas moving through a semiconductor wave guide subject to a sectionally homogeneous tilted magnetic field, we found well-defined selection rules for resonant and antiresonant spin carrier…
We study the low energy spin excitations of zigzag graphene nanoribbons of varying width. We find their energy dispersion at small wave vector to be dominated by antiferromagnetic correlations between the ribbon's edges, in accrodance with…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
By using non-equilibrium Green's function (NEGF) method and tight-binding (TB) approximation, we investigated a perfect control on spin transport in a zigzag $\alpha^{\prime}$-boron nanoribbon ($\alpha^{\prime}$-BNR) as the must…
Pair spin-orbit interaction can emerge in strongly-interacting systems characterized by a large spin-orbit coupling. Here we study the role of this interaction in stabilizing ordered and unconventional superconducting phases. We find that,…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
The properties of neutral and anionic Pd_N clusters were investigated with spin-density-functional calculations. The ground state structures are three-dimensional for N>3 and they are magnetic with a spin-triplet for 2<=N<=7 and a spin…