论文标题
对抗抗逆火模型PBZRO3的温度依赖性特性的新看法：有效的哈密顿研究
A new look at the temperature-dependent properties of the antiferroelectric model PbZrO3: an effective Hamiltonian study
论文作者
论文摘要
开发并使用一种新型的原子有效的哈密顿方案，该方案融合了原始和简单的双线性能量耦合，并用于研究原型抗抗抗逆抗抗抗逆纤维PBZRO3（PZO）系统的温度依赖性物理特性。该方案在低温下以及高温下PM 3M对称性的Cubic降落态在高温下的复杂PBAM正常相的已知实验标志非常好。出乎意料的是，它进一步预测了PBAM对称性的新型中间状态，但是在该状态下，抗相氧八人体倾斜相对于PBAM基态消失了。有趣的是，这种新状态表现出较大的介电响应和热膨胀，与我们执行的X射线实验非常吻合。我们还在0K上进行了直接的第一原理计算，这进一步支持了这种低能阶段。在这个新鲜的框架内，要求对PZO的性质进行重新检查。
A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3 (PZO) system. This scheme reproduces very well the known experimental hallmarks of the complex Pbam orthorhombic phase at low temperatures and the cubic paraelectric state of Pm 3m symmetry at high temperatures. Unexpectedly, it further predicts a novel intermediate state also of Pbam symmetry, but in which anti-phase oxygen octahedral tiltings have vanished with respect to the Pbam ground state. Interestingly, such new state exhibits a large dielectric response and thermal expansion that remarkably agree with previous experimental observations and the x-ray experiments we performed. We also conducted direct first-principles calculations at 0K which further support such low energy phase. Within this fresh framework, a re-examination of the properties of PZO is thus called for.
