论文标题
纯和dosprosium掺杂$ Na_ {0.5} bi_ {0.5} tio_ {3} $ System：DFT和Monte Carlo Simulation的电气和结构特性
Electrical and structural properties of pure and dysprosium doped $Na_{0.5}Bi_{0.5}TiO_{3}$ system: DFT and Monte Carlo simulation
论文作者
论文摘要
$ na_ {0.5} bi_ {0.5} bi_ {0.5} tio_ {3} $（NBT）和25 $ \％$ \％$ \％$ dodysprosium doped nbt（dynbt）的化学订购，电气，光学和磁性特性在使用第一个潜在的触发式启动的增长启动（FP-lap-lap）的框架中研究了25 $ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％$ \％。在Wien2k代码中。我们证明了NBT结构在001 A位置配置中是稳定的，而DYNBT呈现出一种A位点疾病，这是由于不同A位构型之间的最小能量差异所感知的。 DynBT系统中出现了$5μb$的明显磁矩，而NBT已知非磁性。 NBT矩阵中的dysprosium似乎与氧原子形成了离子键合，而Bi-O形成共价键，这是导致偏振值从42.3 $μC/cm^{2} $减少到NBT的NBT到22.08 $μc/cm/cm^{2} $ for doped od for dopeed nbt的nbt。在第二部分中，使用Monte Carlo Simulation研究了$ na_ {0.5}（0.5}}（bi_ {1 -x} dy_ {x}）_ {0.5} $ na_ {0.5}}（bi_ {1 -x} dy_ {x}）的过渡温度和磁滞回路的转变温度和磁滞回路_ {0.5} Tio_ {3.0.5} $ na_ {0.5}），使用$ Na_ {0.5} _ {0.5} $ na_ {0.5} $ na {0.5} $ na {0.5}，使用$ na_ {0.5} $，使用Monte carlo Syme研究，我们观察到过渡温度的降低，这是降级障碍引入的函数。我们从磁滞回路中指出，强制场明显下降，以及remanent极化作为掺杂的函数以及温度的函数。我们提出的模型被认为是为了了解实验研究的价值。
The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory implemented in the WIEN2k code. We demonstrated that NBT structure is stable in the 001 A-site configuration, while DyNBT presents an A-site disorder perceived by the minimal energy difference between the different A-site configurations. A significant magnetic moment of $5μB$ emerges in DyNBT system, while NBT is known to be non-magnetic. Dysprosium in NBT matrix seems to form an ionic bonding with oxygen atoms whereas Bi-O forms covalent bonding which is responsible for the decrease of the polarization value from 42.3 $μC/cm^{2}$ for NBT to 22.08 $μC/cm^{2}$ for the doped compound. In the second part, the transition temperature and the hysteresis loops of $Na_{0.5}(Bi_{1-x}Dy_{x})_{0.5}TiO_{3}$ system x = 0 - $25\%$ were investigated using the Monte Carlo simulation. We observed a decrease in the transition temperature as a function of dysprosium introduction. We pointed out from the hysteresis loops, an apparent decrease of the coercive field together with the remanent polarization as a function of doping and also as a function of temperature. Our proposed model was seen to approach the values of experimental studies.
