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Full-Text Articles in Physics
Study Of Structural And Electronic Properties Of Intercalated Crtis2 Compound By Density Functional Theory, V. B. Parmar, A. M. Vora
Study Of Structural And Electronic Properties Of Intercalated Crtis2 Compound By Density Functional Theory, V. B. Parmar, A. M. Vora
Eurasian Journal of Physics and Functional Materials
In the present paper,we report the structural optimization of intercalated CrTiS2 compound by using Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) through Quantum ESPRESSO code. All the computations are carried out by using an ultra soft pseudopotential. The effect of charge transfer from guest 3d transition metal Cr-atom to self-intercalated compound TiS2 has been studied. In electronic properties, the energy band structure, total density of states (TDOS), partial density of states (PDOS) and Fermi surface have carried out. From the energy band structure, we conclude that the TiS2 intercalated compound hasa small bandgap while the …
Structure, Stability And Vibrational Properties Of Cdse Wurtzite Molecules And Nanocrystals: A Dft Study, Mudar A. Abdulsattar, Hayder M. Abduljalil, Hussein Hakim Abed
Structure, Stability And Vibrational Properties Of Cdse Wurtzite Molecules And Nanocrystals: A Dft Study, Mudar A. Abdulsattar, Hayder M. Abduljalil, Hussein Hakim Abed
Karbala International Journal of Modern Science
Bare and hydrogen passivated CdSe wurtzite molecules and nanostructures are investigated. The investigation is performed using wurtzoid structures that represent the wurtzite structure at the molecular and nanoscale region. The results show that the energy gap of bare and hydrogen passivated CdSe molecules is higher than and converges to the experimental bulk energy gap. Vibrational analysis of wurtzoid molecules shows that the experimental longitudinal optical mode is in between bare and hydrogen passivated CdSe molecules and very near to bare molecules. The stability of wurtzoid molecules against transition to CdSe diamondoids and cuboids that represent the molecular scale of diamond …