期刊
COMPUTATIONAL CONDENSED MATTER
卷 18, 期 -, 页码 -出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cocom.2018.e00347
关键词
Density function theory (DFT); Equilibrium lattice constant; Band structure; Density of state (DOS); Magnetization
资金
- University Grant Commission (UGC) project
First principle calculation has been performed to study the electronic properties and magnetization of CoxTi1-xO2 at different cobalt concentration. Equilibrium lattice constant of CoxTi1-xO2 at 0.0% cobalt concentration was obtained about 4.81 angstrom. The obtained value is slightly larger than the experimental value. The calculated band gap of CoxTi1-xO2 at 0.0% cobalt concentration is 3.0 eV which consistent with other reports. The calculated band gap for 16.6% is 0.5 eV, for 33.3% is 0.1 eV and for 50.0% is approximately 0.0 eV. The calculated band gap of CoxTi1-xO2 decreased with increased cobalt concentration. On the other hand at 0.0% cobalt concentration, the magnetization is zero and at 50.0% cobalt concentration, magnetization is 3.36 Bohr mag/cell. The density of states calculation for spins up and spins down are symmetric at 16.6% and 33.3% cobalt concentration. At 50.0% cobalt concentration the density of states shows asymmetric for spin up and spin down which indicates the ferromagnetic nature. (C) 2018 Elsevier B.V. All rights reserved.
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