Computational Materials Science

One avenue of our research is focused on computational materials science. Here, we use several plane-wave algorithms to elucidate the electronic structure of various extended solids. Ultimately, in studying a materials electronic structure, we can gain valuable insight to optical and thermoelectric properties. Utilizing density functional theory (DFT) and the linearized-augmented plane-wave (LAPW) method in WIEN2k, we calculate the electron density, band structure, density of states, optical properties, and thermoelectric quantities of materials. Current work is aimed at determining the impact of substituent size (crystal radii) and electronegativity on the band gap and density of states of TiO2 polymorphs. Supercells of rutile, anatase, and brookite are substituted with approximately 6% of P, S, Cl, As, Se, Br, Sb, and Te and the electronic structure is investigated.

Matthew Srnec, Graduate Student
Andrew Glaid, Undergraduate Student

mSrnec1     mSrnec2     aGlaid
Left: Unit cell of rutile, depicting the 110 lattice plane.
Center: Corresponding electron density plot of the rutile 110 plane.
Right: 2x2x2 rutile supercell with approximately 6% substitution.