We find, using a local density approximation +Hubbard U method, that oxygen vacancies tend to cluster in a linear way in SrTiO(3), a prototypical perovskite oxide, accompanied by strong electron localization at the 3d state of the nearby Ti transition metal ion. The vacancy clustering and the associated electron localization lead to a profound impact on materials properties, e.g., the reduction in free-carrier densities, the appearance of characteristic optical spectra, and the decrease in vacancy mobility. The high stability against the vacancy migration also suggests the physical reality of the vacancy cluster.

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Strain effect on thermoelectricity of orthorhombic SnSe is studied using density function theory. The Seebeck coefficients are obtained by solving Boltzmann Transport equation (BTE) with interpolated band energies. As expected from the crystal structure, calculated Seebeck coefficients are highly anisotropic, and agree well with experiment. Changes in the Seebeck coefficients are presented, when strain is applied along b and c direction with strength from -3% to +3%, where influence by band gaps and band dispersions are significant. Moreover, for compressive strains, the sign change of Seebeck coefficients at particular direction suggests that the bipolar transport is possible for SnSe.

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We investigate analytically the anisotropic dielectric properties of single crystal α-SnS near the fundamental absorption edge by considering atomic orbitals. Most striking is the excitonic feature in the armchair-(b-) axis direction, which is particularly prominent at low temperatures. To determine the origin of this anisotropy, we perform first-principles calculations using the GW0 Bethe-Salpeter equation (BSE) including the electron-hole interaction. The results show that the anisotropic dielectric characteristics are a direct result of the natural anisotropy of p orbitals. In particular, this dominant excitonic feature originates from the py orbital at the saddle point in the Γ-Y region.