Dresden 2017 – wissenschaftliches Programm
MM 35: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond
MM 35.5: Poster
Dienstag, 21. März 2017, 18:30–20:30, P2-OG4
Electronic and Magnetism Properties of Vacancy-Defected, Fluorine Doped and Adsorption upon MO3 (M= Cr, Mo, W) Surface: a first-principles study — •Masoud Mansouri1,2 and Tahereh Mahmoodi1 — 1Department of Physics, Mashhad Branch, Islamic Azad University, Mashhad 9187147578, Iran — 2Computational Science Unit, Research Center for Applied Biology, Mashhad Branch, Islamic Azad University, Mashhad, Iran
In this work, a systematic DFT calculation was carried out to investigate the effects of various kinds of dopants on the electronic structure of MO3 (M= Cr, Mo, W) Surface. The possibility to obtain magnetic phase from native defects in pure bulk is investigated. We found that vacancies can induce a magnetic phase of *2 μB with a local magnetic moment, whereas corresponding M vacancies (VM) provides the transition of the insulating MO3 into a metallic-like phase and changes the electronic transport. Moreover, We find that Fluorine (F) doping improves the metallic phase MO3*x Fx (x= 0.04, 0.08, 0.16), where the near Fermi states are formed mostly from M d-orbital and admixture of O-2p orbitals. Next, we present results on the influence of the common gas molecules (Ch4, H2S and NO2) on the electrical resistivity. The most stable configurations, magnetism, adsorption energies, Fermi surface and electronic properties are thoroughly discussed.