PSEUDO-POTENTIAL CALCULATIONS OF STRUCTURAL, ELECTRONIC, ELASTIC AND PHONON PROPERTIES OF Os2YPb (Y=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)
- 1 Faculty of Science,Department of Physics, Gazi University, Teknikokullar, Ankara, Turkey
Abstract
First-principle calculations of structural, electronic, magnetic and elastic properties Os2YPb (Y=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) are presented, using the pseudo-potential plane waves method within the local density approximation (LDA) and the gradient generalized approximation (GGA) for the exchange and correlation potential. Results are given for lattice constant, elastic constant and bulk modulus. Our results of the electronic band structure and density of states show that these compounds are conductors. We have also presented phonon spectrum for Os2YPb (Y=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn).