TY - JOUR
T1 - Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor
AU - Ohgoe, Takahiro
AU - Hirayama, Motoaki
AU - Misawa, Takahiro
AU - Ido, Kota
AU - Yamaji, Youhei
AU - Imada, Masatoshi
N1 - Funding Information:
The authors thank T. Tadano and Y. Nomura for useful continuous discussions. We also thank A. S. Darmawan and H.-H. Zhao for providing the extended mVMC code where the fat-tree tensor network is implemented. This work is financially supported by the MEXT HPCI Strategic Programs and the Creation of New Functional Devices and High-Performance Materials to Support Next Generation Industries (CDMSI). This work was also supported by a Grant-in-Aid for Scientific Research (Grants No. 22104010, No. 22340090, No. 16H06345, No. 18K13477 and No. 16K17746) from MEXT, Japan. T.M. and K.I. were supported by Building of Consortia for the Development of Human Resources in Science and Technology from MEXT of Japan. The simulations were partially performed on the K computer provided by the RIKEN Advanced Institute for Computational Science under the HPCI System Research project (Projects No. hp130007, No. hp140215, No. hp150211, No. hp160201, No. hp170263, No. hp180170 and No. hp190145). The simulations were also performed on computers at the Supercomputer Center, Institute for Solid State Physics, University of Tokyo.
PY - 2020/1/22
Y1 - 2020/1/22
N2 - 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 δ∼0.1, 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.
AB - 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 δ∼0.1, 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.
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U2 - 10.1103/PhysRevB.101.045124
DO - 10.1103/PhysRevB.101.045124
M3 - Article
AN - SCOPUS:85078757814
VL - 101
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 2469-9950
IS - 4
M1 - 045124
ER -