Theoretical and experimental characterization of Sn-based hydroxyapatites doped with Bi

Effects of Yttrium Doping on Erbium-Based Hydroxyapatites: Theoretical and Experimental Study

“…Furthermore, when the amount of Y present increases, the LAC value increases. Due to their electromagnetic radiation attenuation properties, all samples are ideal candidates for radiation shielding and medical applications, and the observed results are highly compatible with the literature [ 32 , 47 , 50 , 51 ].…”

“…The u values can obtain from the slope of the βcosθ versus 2 5/2 sin θ E −1/2 in Figure 2 c. The a , c , and V (unit cell volume) values are [ 32 ]. where d is the inter-planar distance.…”

“…The interatomic distance between two or more atoms defines the number of splits in a solid molecule. Due to spin-orbit interactions and relativistic effects, the splitting of energy levels increases, which may change band structure and DOS in the structure [ 32 ].…”

“…By adding Y atoms in various concentrations, the energy bandgap of the molecule was somewhat decreased from 4.196 eV to 4.156 eV, as previously seen, except for 0.39Y-0.39Er/HAp, where the energy bandgap was increased. The reduction in bandgap energy may be related to changes in electronic states along symmetry lines, which could impact the bandgap value as a result of doping [ 32 ]. Due to its greater energy, this arrangement decreases the energy gap in the outcome when mixed with yttrium (Y) and other atoms in the HAp molecule.…”

Site preference and local structural stability of Bi(iii) substitution in hydroxyapatite using first-principles simulations

“…In the context of Bi 3+ ion substituted HAp, Kareem et al and Korkmaz et al employed first-principles simulations in their research; however, their works only determined the band gap and band structure. 31,32 There were no reports on the energetics, optimized geometry, and electronic properties. Therefore, more detailed first-principles simulations should be carried out.…”