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Ab initiostudy of superconductivity and inhomogeneity in a Hg-based cuprate superconductor
Physical Review B ( IF 3.2 ) Pub Date : 2020-01-22 , DOI: 10.1103/physrevb.101.045124
Takahiro Ohgoe , Motoaki Hirayama , Takahiro Misawa , Kota Ido , Youhei Yamaji , Masatoshi Imada

Understanding physics of high-Tc cuprate superconductors remains one of the important problems in materials science. Though a number of diverse theories argue about the superconductivity and competing orders, ab initio and quantitative understanding is lacking. Here, we reproduce the experimental phase diagram of HgBa2CuO4+y by solving its ab initio low-energy effective Hamiltonian without adjustable parameters. It shows a superconducting phase in a wide range of hole density δ, and its competition with charge period-4 plus spin period-8 stripe order near δ0.1, in agreement with experimental results including recent x-ray scattering. Then a crucial role of off-site interactions in stabilizing the superconductivity is elucidated with emphasis on charge fluctuations. It also clarifies the condensation energy mainly contributed from the on-site Coulomb interaction. The present achievement will enable deeper, predictable understanding on open issues of the high-Tc superconducting mechanism and promote ab initio studies on strongly correlated electrons beyond parametrized model studies.

中文翻译:

基于汞的铜酸盐超导体的超导性和不均匀性的从头开始

了解高物理ŤC铜酸盐超导体仍然是材料科学中的重要问题之一。尽管许多不同的理论争论超导性和竞争秩序,但缺乏从头开始和定量的理解。在这里,我们再现了汞钡2氧化铜4+ÿ通过从头算起没有可调参数的从头算起的低能量有效哈密顿量。它在宽范围的孔密度中显示了超导相δ,并且其与充电周期4加上自旋周期8的条纹顺序的竞争接近 δ0.1与实验结果一致,包括最近的X射线散射。然后阐明了场外相互作用在稳定超导性中的关键作用,重点是电荷波动。它还阐明了凝结能主要来自现场库仑相互作用。目前的成就将使人们对高ŤC超越超参数化模型研究,并促进对强相关电子的从头算研究。
更新日期:2020-01-23
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