ab initio розрахунок

Transport phenomena in copper doped cadmium telluride: calculation from the first principles

In the presented work, the method of determining the energy spectrum, the wave function of the heavy hole and the crystal potential in CdTe at an arbitrarily given temperature is considered. Using this approach within the framework of the supercell method the temperature dependences of the ionization energies of various types of defects caused by the introduction of copper impurity in cadmium telluride are calculated.

The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides

Some features of hydrogen bonding effects for the phenylon polymer matrix filled with a terlon fiber have been investigated at ab initio approximation. The results of calculations for isolated and dimerized structural forms of N-phenylbenzamide as a model compound are in good agreement with the spectral data for this composite material building.