The study of the electronical properties of BiTiO₃ crystal by substitution of Na atom

详细信息    查看全文

• 作者：J. Baedi ; ^{j_baedi1@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; F. Mircholi ^{mircholyfateme@yahoo.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Electronical properties ; BiTiO3 ; BNT ; Density of states
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：127
• 期：3
• 页码：1503-1506
• 全文大小：1391 K

文摘

We studied the electronic properties of Bi_0.5Na_0.5TiO₃ (BNT), BiTiO₃ compounds in the framework of density functional theory (DFT), using the full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA) for correlation potential. The result shows that there is a remarkable difference between energy gap of BiTiO₃ compound by BNT compound. Energy gap of BiTiO₃ and BNT is about 1.9 and 2.6 eV, respectively, which is comparable with experimental results. The space group for our supercell was chosen to be P4bm for tetragonal phase. We have calculated the electron charge density in real space and found the kind of chemical bonds between the different atoms in these two compounds. The result show that kind of bonds are comparable with direct calculation method of chemical bonds. The calculated density states and crystal structure show that there is a stronger hybridization between orbitals of O and Ti in energy of near Fermi energy.