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A set of general constructing schemes is unveiled to predict a large family of stable boron monoelemental, hollow fullerenes with magic numbers 32+8k (k>=0). The remarkable stabilities of these new boron fullerenes are then studied by intense ab initio calculations. An electron counting rule as well as an isolated hollow rule are proposed to readily show the high stability and the electronic bonding property, which are also revealed applicable to a number of newly predicted boron sheets and nanotubes.
A method is proposed to study the finite-temperature behaviour of small magnetic clusters based on solving the stochastic Landau-Lifshitz-Gilbert equations, where the effective magnetic field is calculated directly during the solution of the dynamica
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate integrations
We present results of a study of small stoichiometric $Cd_{n}Te_{n}$ ($1{leq}n{leq}6$) clusters and few medium sized non-stoichiometric $Cd_{m}Te_{n}$ [($m,n= 13, 16, 19$); ($m{ eq}n$)] clusters using the Density Functional formalism and projector au
We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent field equa
A degenerate perturbation $kcdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials. T