جستجوی مقالات مرتبط با کلیدواژه « شبه پتانسیل » در نشریات گروه « فیزیک »

In this paper, phonon modes and charge density of titanium indium carbide compound are calculated.The calculations have been performed using Pseudopotential method in the framework of density functional theory by the Quantum Espresso package.The number of phonon modes has been reduced from 24 to 16 due to the symmetry of the crystal. Also, the charge density diagram shows a strong bond between carbon and titanium atoms and a weaker bond between titanium and indium atoms. The calculations are in good agreement with other results.

In this paper, we have calculated the InAs structural parameters such as lattice constant, bulk modulus and its derivative, stability and density state in zincblende and wurtzite phases. The calculations have been performed using pseudopotential method in the framework of density functional theory by Espresso package. The calculated structural parameters are in good agreement with experimental results. The results showed that zincblende phase is more stable than wurtzite phase and InAs in zincblende and wurtzite phases is a narrow gap semiconductor. Also, the results of the contribution of different orbitals show that in the conduction band, there is a strong overlap between p orbitals of In and As atoms and the orbital s of In, while at the top of the valence band, the overlap of p orbitals of In and As atoms is predominant.