论文标题
通过MUON自旋旋转2和密度功能理论计算的LA2CUO4中现场库仑电势1和共价状态的估计
Estimation of the on-site Coulomb potential 1 and covalent state in La2CuO4 by muon spin rotation 2 and density functional theory calculations
论文作者
论文摘要
现场库仑电势U和电子轨道的共价状态起着库珀对对称性的关键作用和高-TC超导蛋糕的外来电磁特性。在本文中，我们展示了一种确定U的价值的方法，并通过将MUON自旋旋转（μSR）和密度函数理论（DFT）计算结合使用MUON自旋旋转（μSR）来确定CU旋转的全部图片。我们揭示了CuO6八面体的局部变形，然后揭示了由注射次数引起的CU旋转分布的变化。为了调整DFT和MUSR结果，U和O 2P带之间的U和最小电荷转移能量分别优化为4.87（4）和1.24（1）EV。
The on-site Coulomb potential, U, and the covalent state of electronic orbitals play key roles for the Cooper pair symmetry and exotic electromagnetic properties of high-Tc superconducting cuprates. In this paper, we demonstrate a way to determine the value of U and present the whole picture of the covalent state of Cu spins in the mother system of the La-based high-Tc superconducting cuprate, La2CuO4, by combining the muon spin rotation (μSR) and the density functional theory (DFT) calculation. We reveal local deformations of the CuO6 octahedron followed by changes in Cu-spin distributions caused by the injected muon. Adjusting the DFT and muSR results, U and the minimum charge-transfer energy between the upper Hubbard band and the O 2p band were optimized to be 4.87(4) and 1.24(1) eV, respectively.
