论文标题
ca $ _ {3} $ ru $ _ {2} $ o $ $ _ {7} $：自由度之间的相互作用和Exchange-corrothation的作用
Ca$_{3}$Ru$_{2}$O$_{7}$: Interplay among degrees of freedom and the role of the exchange-correlation
论文作者
论文摘要
ca $ _ {3} $ ru $ _ {2} $ o $ _ {7} $是一种令人着迷的材料，显示由旋转轨道相互作用和结构扭曲控制的物理特性，显示了广泛的出色电子现象。在这里，我们对自由度之间的相互作用进行了基于密度功能的分析，例如磁性，库仑抑制（Hubbard-U）和结构性自由度，考虑了两种交换相关方法：局部密度近似（LDA）（LDA）和Perdew-Burke-burke-ernzerhof for Solids（pbesols）。我们的目标是双重的：首先，在这种化合物上简要概述了最新的最新技术状态，该化合物是最后提出的理论模型和实验研究的基础，其次是为与以前的理论模型相比的电子特性而提供另一种观点。我们的发现表明，ca $ _ {3} $ ru $ _ {2} $ o $ $ _ {7} $显示了多个电子状态（金属，半学和窄的绝缘子）作为Hubbard-U的函数，而它表现出结构过渡，取决于功能。我们解散了所涉及的不同自由度的影响，阐明了交换相关在观察到的电子和结构过渡中的作用。
Ca$_{3}$Ru$_{2}$O$_{7}$ is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a density-functional-based analysis of the interplay among degrees of freedom, such as magnetism, Coulomb repulsion (Hubbard-U), and structural degrees of freedom, considering two exchange-correlation methods: Local-Density Approximation (LDA) and Perdew-Burke-Ernzerhof revised for solids (PBEsol). Our goal is twofold: first, to provide a brief overview of the current state of the art on this compound underpinning the last proposed theoretical models and experimental research, and second, to give another view to model the electronic properties compared with the previous theoretical models. Our findings show that Ca$_{3}$Ru$_{2}$O$_{7}$ displays several electronic states (metal, semimetal, and narrow insulator) as a function of Hubbard-U while it exhibits structural transition depending on the functional. We disentangle the effect of the different degrees of freedom involved, clarifying the role of exchange-correlation in the observed electronic and structural transitions.
