论文标题
重新访问Batio3的70年的晶格动力学：第一原理和实验研究
Revisiting 70 years of lattice dynamics of BaTiO3: Combined first principle and experimental investigation
论文作者
论文摘要
BATIO3是上世纪以其铁电特性研究的古典铁电。 Batio3的晶格动力学至关重要，因为设备的效用由声子支配。在这项工作中，我们表明了极地声子模式的传统特征是模棱两可的，并且经常被误解。通过将拉曼，中子和X射线衍射结合在一起，使用第一个原理计算的介电光谱观测，我们重新检查了Batio3声子正常模式的特征。我们通过DFT计算获得了振动模式的特征，并通过关联实验和理论计算来重新分类为Slater（TI-O），最后（BA-TIO3）和AX（BO6）振动。因此，该研究提供了对极性模式的正确命名法，以及在BATIO3所示的所有阶段中沿（111）方向存在短距离扭曲的证据。在依赖温度的拉曼研究中，已经见证了烧伤温度和不存在二阶贡献。
BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional characterization of the polar phonon modes is ambiguous and often misinterpreted. By combining Raman, Neutron and X-ray diffraction, dielectric spectroscopic observations with first principle calculations, we have re-examined the character of the normal modes of phonons of BaTiO3. We obtained Eigen displacements of vibrational modes through DFT calculations and reclassified the polar modes being Slater (Ti-O), Last (Ba-TiO3) and Axe (BO6) vibrations by correlating experimental and theoretical calculations. The study thus provides correct nomenclature of the polar modes along with the evidence of presence of short range polar distortions along (111) directions in all the phases shown by BaTiO3. The Burns temperature and absence of second order contributions have been witnessed in the temperature dependent Raman study.
