First-principles study of electronic structure and magnetic properties of SrTi1-xMxO3 (M = Cr, Mn, Fe, Co, or Ni)

Solvent Effects on Photocatalytic Anaerobic Oxidation of Benzyl Alcohol over Pt-Loaded Defective SrTiO3 Nanoparticles

“…The typical binding energies of Ni 2p 3/2 and Ni 2p 1/2 are determined at 855.4, 862.3, 873.0, and 880.2 eV, attributing to the presence of Ni 2+ . , Compared with the undoped sample, the UV–visible diffuse reflectance (UV–vis DRS) spectra of Ni-STO samples are red-shifted toward the longer wavelength in the visible region with the absorption edge located at about 450 nm (Figure c), suggesting that Ni doping narrows the band gap of STO . Additionally, the valence band maximum (VBM) of Ni-STO-600 (Figure d) was located at 1.85 eV (vs normal hydrogen electrode, NHE), which is approximately 0.42 eV positive compared with the STO sample. − All Ni-STO samples were yellow and slightly deepened toward the brownish yellow color when the calcination temperature was increased to 900 °C (Figure a). Transmission electron microscopy (TEM) images (Figure b) of Ni-STO-600 loaded with Pt show that the diameters of Ni-STO and loaded Pt nanoparticles (Pt NPs) are in the ranges of 20–30 and 4–5 nm, respectively.…”

Photoemission study of pristine and Ni-doped SrTiO3 thin films

“…Cations are in general implemented into the perovskite lattice by substitution with charge compensation in a number of ways. According to the defect formation energies calculated in previous studies, TM elements are more likely favorable to replace the Ti site, leaving defects with an effective negative charge relative to the host lattice [18,22]. Recent studies of STO doped with several 3d impurities have shown that Ni is one of the most promising dopants from the point of view of effective sunlight absorption [23].…”

“…Experimental data on the electronic structure of STO:Ni and the formation of Ni impurity bands are rare, yet several theoretical investigations from first-principles calculations are available [22,25,32]. Nevertheless, the availability of a variety of experimental and theoretical results made it difficult to undertake a direct comparison due to the use of different methods for sample preparation and associated characterization techniques [24,33,34]. In this paper, we first present an experimental study of STO:Nix (xNi = 4,7%, 6% and 8%) films deposited by magnetron sputtering.…”

Theoretical prediction of doping iron ions effect on the optoelectronic and magnetic cobalt-based perovskite (Co1-xFexScO3)

“…Doping transition metal (Cr, Mn, Fe, Co, and Ni) in SrTiO 3 perovskite, as SrTi 1-x M x O 3 formula changed the half metallicity behavior and, the magnetic property (ferromagnetism and antiferromagnetism) [8]. Another theoretical study using first principles calculation was carried out to investigate the effect of doped Co ions in the BaTiO 3 compound on the magnetic and electronic properties.…”