Carbon impurities in SrTiO₃from first principles

Abstract

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First-principles investigation of carbon substitution for lead in ferroelectric lead titanate

“…In both cases these modes are C-O stretches correlated with the E and A modes of the ideal trigonal carbonate group, with the E-mode being split due to the lower symmetry of the site in this case [22]. The CO form is calculated to vibrate at 2072 cm ¡1 , in reasonable agreement with literature values for carbon monoxide [23]. All calculated local modes are infra-red and Raman active by symmetry, and given sufficient concentrations one might seek to confirm the presence of this form of carbon centre directly spectroscopically.…”

Tuning the Magnetism in Boron-Doped Strontium Titanate

“…As one of the most famous perovskite ceramic materials, strontium titanate (SrTiO 3 ) has attracted a great deal of attention and led to promising technological applications [ 17 , 18 , 19 , 20 ]. Great efforts have been made to modify the electronic structures of monodoped or codoped SrTiO 3 [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 ], e.g., to enhance the visible light photocatalytic activity or for applications in water splitting [ 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 ]. Some researchers have been devoted to manipulating the magnetic properties by doping transition metals into SrTiO 3 both theoretically and experimentally [ 48 , 49 , 50 , 51 , 52 ].…”

Influence of Synthesis Procedures on the Preparation of Strontium Titanate Nanoparticles and Photocatalytic application for Methylene blue degradation

“…SrCO 3 is challenging to avoid because of CO 2 's carbon contamination from the air. Many investigations have reported the presence of SrCO 3 impurity in the nal product [20,27,31]. Since the single phases of SrTiO 3 were obtained by calcination at 800 °C (Pechini process-after acetic acid treatment) and 1000 °C (high energy ball milling), these samples were selected for Rietveld re nement.…”

“…Among the numerous synthesis methods, Pechini is one of the practical production techniques for preparing nanopowders due to the relatively simple, homogeneously dispersed gel precursor formation and low-temperature process. The synthesis of SrTiO 3 via sol-gel, Pechini, and alkoxide methods was previously reported [10,[18][19][20][21][22][23][24][25][26][27]. In most cases, moisture-sensitive Ti precursors are used that must be protected from rapid hydrolysis.…”