1. Structural, electronic and optical properties of the in three phases.
- Author
-
Yin, Zhu-Hua and Zhang, Jian-Min
- Subjects
- *
ELECTRONIC structure , *SPIN polarization , *PERMITTIVITY , *CRYSTAL symmetry , *REFRACTIVE index - Abstract
The structural, electronic and optical properties of the , and are studied by the spin-polarized first-principles calculation. The and are metals in tetragonal structures, while the in trigonal structure is half-metal with 100% spin polarization. The has the biggest static dielectric constant and static refractive index , which may be ascribed to the highest crystal symmetry. The maximum absorption peaks of the , and are located about 44 eV in the ultraviolet region, indicating these materials have good prospect for optoelectronic materials in the ultraviolet range. [ABSTRACT FROM AUTHOR]
- Published
- 2016
- Full Text
- View/download PDF