The Elastic, Electronic, and Optical Properties Ofti N O2 N- 1: Studying of Gga(Lda)+U

Abstract

Based on the first-principles of density functional theory, the elastic, electronic and optical properties of three titanium suboxides TinO2n-1(n=5、6、7) are calculated and analyzed using generalized gradient approximation (GGA+U) and local density approximation (LDA+U) under the pseudopotential of ultra-soft. The results show that all three titanium suboxides are elastically anisotropic, with Ti5O9 having the smallest anisotropy. All three materials exhibit certain ductility and have certern hardness (~10GPa). Electronic structure analysis indicates that Ti5O9、Ti6O11 and Ti7O13 have half-metallic properties, with Ti5O9 also having magnetic properties, mainly derived from the 3d orbit electrons of Ti atoms. Optical property analysis shows that in the far ultraviolet region (6~12eV), the reflection coefficient, absorption coefficient and extinction coefficient form resonance.

Keywords: First-principles, titanium suboxides, elasticity, Electronic Structure, Optical Properties