论文标题
轨道选择性在bimno $ _3 $和lamno $ _3 $ perovskites中的晶体结构和电子状态的作用
Role of orbital selectivity on crystal structures and electronic states in BiMnO$_3$ and LaMnO$_3$ perovskites
论文作者
论文摘要
相关的氧化物，例如Bimno $ _3 $和Lamno $ _3 $，显示了电子相关性和晶体结构的复杂相互作用，表现出多个一阶相变，有些没有明确的阶参数。莫特过渡附近的该温度依赖性电子结构相互作用的定量理论描述仍然是一个挑战。在这里，我们通过在具有嵌入式动力学均值场理论的自洽密度功能理论中同时考虑结构和电子自由度。我们的结果表明，具有绝缘，半金属和金属轨道共存的新型电子状态的存在。该状态与共振X射线散射一致。我们还表明，电子熵在电子和结构相变中都起着决定性的作用。通过对电子状态和相应的晶体结构的自谐确定，我们表明这些相的温度演化可以从第一原理进行定量解释，从而证明了结构和电子特性的理论方法的预测能力。
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative theoretical description of this temperature dependent electronic-structural interplay in the vicinity of a Mott transition is still a challenge. Here we address this issue by simultaneously considering both structural and electronic degrees of freedom, within a self-consistent density functional theory with embedded dynamical mean field theory. Our results show the existence of novel electronic states characterized by coexistence of insulating, semi-metallic and metallic orbitals. This state is in agreement with resonant X-ray scattering. We also show that electronic entropy plays a decisive role in both electronic and structural phase transitions. By self-consistent determination of both, the electronic state and the corresponding crystal structure, we show that the temperature evolution of these phases can be quantitatively explained from first principles, thus demonstrating the predictive power of the theoretical method for both the structural and the electronic properties.
