Related papers: Zigzag equilibrium structure in monatomic wires
This work reports on the experimental investigation of the wide band gap compounds LiMgZ (Z = P, As, Sb), which are promising candidates for opto-electronics and anode materials for Lithium batteries. The compounds crystallize in the cubic…
Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic effects due to large lattice mismatch, beyond the reach of the…
We present the electronic band structure of the interfaces $YBa_2Cu_3O_7/GaAs$ (direct gap) and $YBa_2Cu_3O_7/AlAs$ (indirect gap) in different configurations calculated using the Density Functional Theory as in the Wien2k code within the…
Electrostatic and Casimir interactions limit the range of positional stability of electrostatically-actuated or capacitively-coupled mechanical devices. We investigate this range experimentally for a generic system consisting of a…
We report on the geometry and mechanics of knotted stiff strings. We discuss both closed and open knots. Our two main results are: (i) Their equilibrium energy as well as the equilibrium tension for open knots depend on the type of knot as…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
We report a new family of ternary 111 hexagonal LnAuSb (Ln = La-Nd, Sm) compounds that, with a 19 valence electron count, has one extra electron compared to all other known LnAuZ compound. The "19th" electron is accommodated by Au-Au…
We study the conductance of a quantum wire in the presence of weak electron-electron scattering. In a sufficiently long wire the scattering leads to full equilibration of the electron distribution function in the frame moving with the…
In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…
We study a spin 1/2 Heisenberg zigzag spin chain model near decoupled two chains. Taking into account a symmetry breaking perturbation, we discuss the existence of an energy gap in the ferromagnetic interchain coupling as well as the…
The perovskite-like compounds ACu3Ru4O12 (A=Na,Ca,Sr,La,Nd) are studied by means of density functional theory based electronic structure calculations using the augmented spherical wave (ASW) method. The electronic properties are strongly…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…
Within the framework of staircase infinitely deep (SIW) potential well model the effect of dielectric constant mismatch between the size-quantized semiconducting wire, coating and surrounding environment on impurity binding energy is…
The electronic structure of an infinite 1D array of vertically coupled InAs/GaAs strained quantum dots is calculated using an eight-band strain-dependent k-dot-p Hamiltonian. The coupled dots form a unique quantum wire structure in which…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
We report an ab-initio investigation of several possible Si and Ge pristine nanowires with diameters between 0.5 and 1.2 nm. We considered nanowires based on the diamond structure, high-density bulk structures, and fullerene-like…
We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by Transmission Electron Microscopy (TEM). The…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…
Domain walls between spatially periodic patterns with different wave numbers, can arise in pattern-forming systems with a neutral curve that has a double minimum. Within the framework of the phase equation, the interaction of such walls is…