Tuning the Magnetism in Boron-Doped Strontium Titanate

Abstract

The magnetic and electronic properties of boron-doped SrTiO3 have been studied by first-principles calculations. We found that the magnetic ground states of B-doped SrTiO3 strongly depended on the dopant-dopant separation distance. As the dopant–dopant distance varied, the magnetic ground states of B-doped SrTiO3 can have nonmagnetic, ferromagnetic or antiferromagnetic alignment. The structure with the smallest dopant-dopant separation exhibited the lowest total energy among all configurations considered and was characterized by dimer pairs due to strong attraction. Ferromagnetic coupling was observed to be stronger when the two adjacent B atoms aligned linearly along the B-Ti-B axis, which could be associated with their local bonding structures. Therefore, the symmetry of the local structure made an important contribution to the generation of a magnetic moment. Our study also demonstrated that the O-Ti-O unit was easier than the Ti-B-Ti unit to deform. The electronic properties of boron-doped SrTiO3 tended to show semiconducting or insulating features when the dopant–dopant distance was less than 5 Å, which changed to metallic properties when the dopant–dopant distance was beyond 5 Å. Our calculated results indicated that it is possible to manipulate the magnetism and band gap via different dopant–dopant separations.

Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO3: DFT based study

“…The CBM and the VBM are approaching each other until getting nearly closer. The same findings were similarly achieved by Zeng's calculations [36] in B doped SrTiO 3 and may be explained by the total and projected density of states (TDOS and PDOS) seen in figure 5.…”

Aerosol-Assisted Chemical Vapor Deposition (AACVD) Technique of SrTiO3: B Thin Films and Study the Structural and Optical Properties and Hall Effect Measurements

“…From Figure 5 the energy band gap (Eg) is decreased from 3.2 eV to 2.5 eV as the Eq. 4, which indicates that the doping process has led to the emergence of localized levels in the region confined by the valence and conduction bands, led to a reduction in the photon energy required for direct electronic transitions to occur, which it makes the transfer of electrons from the valence band to the conduction band easier and this value agrees with the results of the researchers [21,22].…”

Electronic and thermal properties of Ag-doped single crystal zinc oxide via laser-induced technique

“…It is also possible to extend the application of laserinduced technique for other material doping, for example, fabrication of diluted magnetic semiconductors through the doping of magnetic elements. Half-metal [48] or doping magnetic elements in semiconductor [55][56][57] are important candidates for applications in spintronics. The doping magnetic elements with laser-induced technique may have some advantage or unique features.…”