First principles calculations on crystal and electronic structure of Co2P4O12

Abstract

Crystal and electronic structure of violet-pink Co2P 4O12 have been investigated using first principles calculations based on density functional theory. Its theoretical X-ray diffraction and X-ray absorption fine structure spectra were calculated and compared with their experimental spectra to verify its monophasic. The calculated spectra are in good agreement with the experimental data giving parameters of a = 11.993 Å, b = 8.328 Å, c = 10.150 Å and β = 118.51°. Our calculations on band structure and density of states of Co2P4O12 showed that its major electronic transition is associated with internal Co-3d. The calculations indicated that Co2P4O12 is a half metal ferromagnetic material which disagreed with the experimental knowledge. © 2014 Taylor & Francis Group, LLC.