In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties of cubic phase SnTiO3 employing first-principles calculation are examined. The calculations all parameters via various potentials such as LDA, PBE-GGA, WC-GGA, PBEsol-GGA, mBJ-GGA, nmBJ-GGA, HSE performed. computed band structure yields an indirect bandgap 1.88 eV with approach. optical have...

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new meta-GGA resulting from the understanding of kinetic-energy-density dependence [J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012)]. The ob...

Exposure to excessive light induces retinal photoreceptor cell damage, leading to development and progression of various retinal diseases. We tested the effect of geranylgeranylacetone (GGA), an acyclic polyisoprenoid, on light-induced retinal damage in mice. Oral treatment with GGA (1.0 mg/d) for 5 d induced thioredoxin (Trx) and heat shock protein 72 (Hsp72) predominantly in the retinal pigme...

The Kohn–Sham ~KS! solution is constructed from an accurate CI density and the KS exchange and correlation energies Ex and Ec , as well as the corresponding exchange and exchange-correlation energy densities ex(r) and exc(r), which are obtained for the hydrogen abstraction reaction H1H2 and the symmetrical four-center exchange reaction H21H2. The KS quantities are compared with those of the sta...

PURPOSE This study was conducted to assess the effects of geranylgeranylacetone (GGA) on ischemia-induced retinal injury. METHODS Adult C57BL/6J mice were given oral treatments of GGA at 200 mg/kg daily for seven days. Ischemic retinal injury was carried out, and the extent of retinal cell death was quantitatively examined after 7 days. Immunohistochemistry for single-stranded DNA, phosphoryl...

adsorption of co molecule on the vanadium surface has been studied by using of the dft method with lanl2dz,6-31g* and 6-31g** basis sets by gga approximation of theory. using periodic first principles simulations we investigate the interaction of oxygen molecule with regular v (100) surface. the limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...

We have performed density-functional calculations for III-V nitrides using the pseudopotential plane-wave method where the d states of the Ga and In atoms are included as valence states. Results obtained using both the local-density approximation ~LDA! and the generalized gradient approximation ~GGA! for the exchangecorrelation functional are compared. Bulk properties, including lattice constan...