Theoretical investigation of electronic, optical and thermoelectric properties of tellurium doped barium titanate (BTO) through modified Becke – Johnson exchange potential

Improving the modified Becke-Johnson exchange potential

The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) yields very accurate electronic band structures and gaps for various types of semiconductors and insulators (e.g., sp semiconductors, noble-gas solids, and transition-metal oxides). However, the TB-mBJ potential has, for a few groups of solids, the tendency to underestimate the ban...

Merits and limits of the modified Becke - Johnson exchange potential

The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) is tested on various types of solids which are difficult to describe theoretically: nonmagnetic semiconducting transition-metal oxides and sulfides, metals (Fe, Co, Ni, and Cu), and (anti)ferromagnetic insulators (e.g., YBa2Cu3O6). The results for the band gap and other quantities ...

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

Thermoelectric Properties of Lanthanum-Doped Europium Titanate

The thermoelectric properties of lanthanum-doped polycrystalline perovskite-type europium titanate were measured from room temperature to 900K and compared to those of MTiO3 (M 1⁄4 Ca, Sr, Ba). The differences in the titanates were calculated in terms of the differences of A-site ion and Ti–O distance that determined the covalent bonding strength. The A-site ion appeared to have little influenc...