ELECTRONIC AND OPTICAL PROPERTIES OF MgV0.125Al1.875O4 BY FIRST PRINCIPLES
The electronic and optical properties of MgV0.125Al1.875O4 are investigated by use of the first principle. The calculated results indicate that the V-doped compound is semiconductor with a small gap 0.2102eV. It is concluded that the doping element V has specific rule in the MgAl2O4 spinel, which leads it showing finite value DOS at the Fermi level and makes the total DOS gaps smaller than that of MgAl2O4. In MgV0.125Al1.875O4, the influencing factor on the optical process is that the 3d orbitals of V ion are highly localized and the part of 3d bands well incorporate into the conduction band, which very benefit to charge transfer transitions between O2p orbitals to the hybridized V3d orbitals near the conduction band. The absorption intensifies in the visible zone due to the V doping. The charge-transfer transitions around 282nm and 433nm between V and O are attributed to the optical excitation and deexcitation process, respectively, in agreement with experimental observations.
MgAl2O4 spinel V-doping first principle electronic and optical properties
MEILING LI FENGJIU SUN
College of Sciences, Northeastern University, Shenyang, Peoples Republic of China
国际会议
第五届先进材料与加工国际会议(Fifth International Conference on Advanced Materials and Processing ICAMP-5)
哈尔滨
英文
1701-1706
2008-09-03（万方平台首次上网日期，不代表论文的发表时间）