KMITL

Permanent URI for this communityhttps://dspace.kmitl.ac.th/handle/123456789/1

Browse

Settings

Author: search.filters.author.Boonchom, BanjongSubject: search.filters.subject.First principles calculations

Search Results

Now showing 1 - 1 of 1
  • Loading...
    Thumbnail Image
    Some of the metrics are blocked by your 
    consent settings
    Item type:Publication,
    First principles calculations on crystal and electronic structure of Co2P4O12
    (2014-09-02)
    Rerksompus, Pathompong
    ;
    Sarasamak, Kanoknan
    ;
    Boonchom, Banjong
    ;
    Thanomngam, Pitiporn
    Crystal and electronic structure of violet-pink Co<inf>2</inf>P <inf>4</inf>O<inf>12</inf> 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 Co<inf>2</inf>P<inf>4</inf>O<inf>12</inf> showed that its major electronic transition is associated with internal Co-3d. The calculations indicated that Co<inf>2</inf>P<inf>4</inf>O<inf>12</inf> is a half metal ferromagnetic material which disagreed with the experimental knowledge. © 2014 Taylor & Francis Group, LLC.