In present work we have studied half-Heusler compound NiTiSn in perspective of optical, mechanical and thermophysical properties at high temperature pressure using density functional theory. We calculated various dielectric viz absorption coefficients, optical conductivity, reflectivity electron energy loss. also found refractive index n(0) ≈ 5 indicating highly denser medium for low waves. The...

In order to increase our fundamental knowledge about high-voltage cable insulation materials, realistic polyethylene (PE) structures, generated with a novel molecular modeling strategy, have been analyzed using first principle electronic structure simulations. The PE structures were constructed by first generating atomistic PE configurations with an off-lattice Monte Carlo method and then equil...

Head-movement is something of a conundrum in modern syntactic theory. At the beginning of the 1990s, it fit beautifully into the system of assumptions that were gradually coalescing into the Minimalist Program. The Head Movement Constraint of Travis 1984 was unified with other constraints on movement as an instance of Rizzi’s 1990:11 Relativized Minimality, the first overarching vision of how e...

We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of “local force theorem” in the density functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, Dzialoshinski...

In order to study the finite temperature behavior of magnetic nanoparticles a novel Monte Carlo method has been developed. The energy of a new trial configuration during the simulation is calculated directly from the expansion of the band energy avoiding a set up of an a priori Heisenberg-type model. The electronic structure of the cluster is determined by means of the embedded-cluster Green’s ...

We propose a novel approach to automatically discover formulae of rst principles from the measurement data. Our approach lies in between the deductive approaches as represented by dimension-based and symmetry-based reasoning and the empirical approaches as represented by BACON. We try to use the knowledge of the target relation as little as possible, so that it can be applied to various domains...

First-principle molecular simulation aims at computing the physical and chemical properties of a molecule, or more generally of a material system, from the fundamental laws of quantum mechanics. It is widely used in various application fields ranging from quantum chemistry to materials science and molecular biology, and is the source of many very interesting and challenging mathematical and num...

The formation of magnetic moment in the p-orbital doped semiconductors is named d0 magnetism, where the ion without partially filled d states is found to be responsible for the magnetism. To study origin of magnetism in such p-orbital doped semiconductors, we report a theoretical investigation of electronic and magnetic properties of N doped MgO, with and without an oxygen vacancy. The first pr...