First-Principles Calculations of Titanium Dopants in Alumina

Katsuyuki Matsunaga; Teruyasu Mizoguchi; Atsutomo Nakamura; Takahisa Yamamoto; Yuichi Ikuhara

doi:10.4028/www.scientific.net/MSF.475-479.3095

Paper Titles

Towards the First-Principles Investigation of Ordering Dynamics
p.3075

A Modeling Study of Cyclical Phase Transformations
p.3081

Defect Properties in GaN: Ab Initio and Empirical Potential Calculations
p.3087

Point Defects and Re in L1₂ Ni₃Al: Atomic Studies
p.3091

First-Principles Calculations of Titanium Dopants in Alumina
p.3095

Alloy Design Based on Molecular Orbital Method
p.3099

Density Functional Calculations on Electronic and Magnetic Properties of Fe-Pt Systems
p.3103

Effect of Alloying Elements on the Electronic Structure of NiAl
p.3107

Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations
p.3111

HomeMaterials Science ForumMaterials Science Forum Vols. 475-479First-Principles Calculations of Titanium Dopants...

First-Principles Calculations of Titanium Dopants in Alumina

Abstract:

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.