Browsing by Author Nguyen, Thuy Trang

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  • Authors: Nguyen, Duc Tho; Nguyen, Thuy Trang; Hoang, Nam Nhat (2012)

  • The electronic structure of the metallo-organic compound Cu(SA)2(2-PM)2 (2-PM is 2-pyridylmethanol) is presented. The calculation was performed using the Density Functional Theory with unrestricted spin polarized model and large wave function basis sets which include the polarized and diffuse functions. The single point energy calculation for the isolated molecule gave the HOMO-LUMO separation of 3.8 eV and the LDA+U band structure calculation showed the band gap of only 0.38 eV. The calculated magnetic moment per molecule is comparable to the experimentally observed value.

  • 70.pdf.jpg
  • Article


  • Authors: Nguyen, Thuy Trang; Hoang, Duc Anh; Hoang, Nam Nhat (2011)

  • We report the ab initio calculation of electronic structure of Eu-doped CaO. The obtained results appeared in a very good agreement with experimental data and predicted the existence of a ferromagnetic state for one doped compound. The light doping could induce the electron trapping property and the heavy doping the half-metallic ferromagnetic state.

  • 52.pdf.jpg
  • Article


  • Authors: Tran, Van Nam; Nguyen, Thuy Trang; Bach, Thanh Cong (2012)

  • Recently, there has been a renewed interest in TiO2 anatase as charge transfer layer in dye-sensitized solar cells (DSSC). In this work, the electronic structure of Mg-doped TiO2 anatase was explored in the framework of density functional theory (DFT). The results showed that the substitution of Mg2+ ions for Ti4+ ions was quite easy in comparison with non metalic doping case. It induced small lattice expansions about 0.3% along a and b axis and 0.1% along c axis which can be explained in terms of internal stress around the impurity site and the anisotropic softy of the material. The effects of Mg impurity on the bulk and surface electronic structures were also discussed in details. I...

Browsing by Author Nguyen, Thuy Trang

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 3 of 3
  • 60.pdf.jpg
  • Article


  • Authors: Nguyen, Duc Tho; Nguyen, Thuy Trang; Hoang, Nam Nhat (2012)

  • The electronic structure of the metallo-organic compound Cu(SA)2(2-PM)2 (2-PM is 2-pyridylmethanol) is presented. The calculation was performed using the Density Functional Theory with unrestricted spin polarized model and large wave function basis sets which include the polarized and diffuse functions. The single point energy calculation for the isolated molecule gave the HOMO-LUMO separation of 3.8 eV and the LDA+U band structure calculation showed the band gap of only 0.38 eV. The calculated magnetic moment per molecule is comparable to the experimentally observed value.

  • 70.pdf.jpg
  • Article


  • Authors: Nguyen, Thuy Trang; Hoang, Duc Anh; Hoang, Nam Nhat (2011)

  • We report the ab initio calculation of electronic structure of Eu-doped CaO. The obtained results appeared in a very good agreement with experimental data and predicted the existence of a ferromagnetic state for one doped compound. The light doping could induce the electron trapping property and the heavy doping the half-metallic ferromagnetic state.

  • 52.pdf.jpg
  • Article


  • Authors: Tran, Van Nam; Nguyen, Thuy Trang; Bach, Thanh Cong (2012)

  • Recently, there has been a renewed interest in TiO2 anatase as charge transfer layer in dye-sensitized solar cells (DSSC). In this work, the electronic structure of Mg-doped TiO2 anatase was explored in the framework of density functional theory (DFT). The results showed that the substitution of Mg2+ ions for Ti4+ ions was quite easy in comparison with non metalic doping case. It induced small lattice expansions about 0.3% along a and b axis and 0.1% along c axis which can be explained in terms of internal stress around the impurity site and the anisotropic softy of the material. The effects of Mg impurity on the bulk and surface electronic structures were also discussed in details. I...