Computational and experimental analysis of the optical properties of β-Si3N4 doped Be, Ca, Ba and Eu

First‐Principles Study on Electronic and Elastic Properties of Co, Ni, Cu, and Mo‐Doped Β‐Si3N4

“…The results showed that Ag addition changed the elastic properties and improved the ductility and fracture toughness of the doped structures. In addition, Zhu et al [30] studied the structural and electronic properties of 𝛽-Si 3 N 4 doped with Be, Ca, Ba, and Eu, and verified the stability of the doping system. The electronic properties revealed that doping reduced the bandgap of the doping system.…”

“…In addition, Zhu et al. [ 30 ] studied the structural and electronic properties of β‐Si 3 N 4 doped with Be, Ca, Ba, and Eu, and verified the stability of the doping system. The electronic properties revealed that doping reduced the bandgap of the doping system.…”

“…With the continued development of computational physics, researchers are increasingly using first principles to predict the physical and chemical properties of materials based on the density functional theory (DFT). [18][19][20][21][22][23][24][25] Doping is an effective method for modifying the properties of materials, and researchers have been introducing various transition metals, [26][27][28][29][30][31][32][33][34][35][36][37] such as Al, Ca, Ti, Co, Ni, Cu, and Zn, to improve material properties. For example, Zhang et al [26] used the first principles method to calculate that doping with Mn, Nb, Mo, and Co can improve the mechanical stability of LiFePO 4 .…”