Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
home > search

Now showing items 1 - 4 of 4

  • First Principles Calculations on Crystal and Electronic Structure of Co2P4O12

    Rerksompus, Pathompong   Sarasamak, Kanoknan   Boonchom, Banjong   Thanomngam, Pitiporn  

    Crystal and electronic structure of violet-pink Co2P4O12 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 angstrom, b = 8.328 angstrom, c = 10.150 angstrom and beta = 118.51 degrees. 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.
    Download Collect
  • First-Principles Investigation on Structural and Electronic Properties of Ferromagnetic Fe2P4O12

    Rerksompus, Pathompong   Sarasamak, Kanoknan   Boonchom, Banjong   Thanomngam, Pitiporn  

    Structural and electronic properties of Fe2P4O12 have been investigated using first-principles calculation technique. The results indicated that the Fe2P4O12 structure is monoclinic of C-2/c with lattice parameters of a =3D 12.228 angstrom, b =3D 8.530 angstrom, c =3D 9.835 angstrom and =3D 118.67 degrees. Two nonequivalent octahedral FeO6 from the calculation have an average Fe-O distance of 2.143 angstrom. Both FeO6 are dominated by covalent interactions assigned to Fe-3d and O-2p at the valent electronic states. The DOS calculation gives well explanation on its half-metallic ferromagnetic property. These results are in very good agreement with the previous experimental reports.
    Download Collect
  • First Principles Calculations on Crystal and Electronic Structure of Co\r 2\r P\r 4\r O\r 12

    Rerksompus, Pathompong   Sarasamak, Kanoknan   Boonchom, Banjong   Thanomngam, Pitiporn  

    Download Collect
  • First-Principles Investigation on Structural and Electronic Properties of Ferromagnetic Fe\r 2\r P\r 4\r O\r 12

    Rerksompus, Pathompong   Sarasamak, Kanoknan   Boonchom, Banjong   Thanomngam, Pitiporn  

    Download Collect
1

Contact

If you have any feedback, Please follow the official account to submit feedback.

Turn on your phone and scan

Submit Feedback