Dome structure in pressure dependence of superconducting transition temperature for 
<math>
  <mrow>
    <msub>
      <mi>HgBa</mi>
      <mn>2</mn>
    </msub>
    <msub>
      <mi>Ca</mi>
      <mn>2</mn>
    </msub>
    <msub>
      <mi>Cu</mi>
      <mn>3</mn>
    </msub>
    <msub>
      <mi>O</mi>
      <mn>8</mn>
    </msub>
  </mrow>
</math>
: Studies by 
<i>ab initio</i>
 low-energy effective Hamiltonian

Jean-Baptiste Morée; Youhei Yamaji; Masatoshi Imada

doi:10.1103/physrevresearch.6.023163

Article Dome structure in pressure dependence of superconducting transition temperature for

{HgBa}_{2} {Ca}_{2} {Cu}_{3} O_{8}

: Studies by ab initio low-energy effective Hamiltonian

Jean-Baptiste Morée ; Youhei Yamaji ; Masatoshi Imada

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Jean-Baptiste Morée, Youhei Yamaji, Masatoshi Imada. Dome structure in pressure dependence of superconducting transition temperature for

{HgBa}_{2} {Ca}_{2} {Cu}_{3} O_{8}

: Studies by ab initio low-energy effective Hamiltonian. Physical Review Research. 2024, 6 (2), 023163. https://doi.org/10.1103/physrevresearch.6.023163

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(abstract)

The superconducting (SC) cuprate HgBa2Ca2Cu3O8 (Hg1223) has the highest Toptc≃138 K (the experimental SC transition temperature at optimal hole doping) among cuprates at ambient pressure Pamb. Toptc increases under pressure P and reaches 164 K at Popt≃30 GPa, then decreases with increasing P>Popt. To understand the microscopic origin of this dome-like P dependence of Toptc, we consider the ab initio low-energy effective Hamiltonian (LEH) for the antibonding (AB) Cu3dx2−y2/O2pσ band. In the AB LEH for cuprates with Nℓ≤2 laminated CuO2 planes between block layers, it was proposed that Toptc≃0.16|t1|FSC, where t1 is the nearest neighbor hopping and the SC order parameter FSC at optimal hole doping mainly depends on u=U/|t1| (U is the onsite effective Coulomb repulsion): FSC is maximal at uopt≃8.5 and decreases sharply with decreasing u for uPopt, the decrease in Toptc is accounted for by (II): The rapid decrease in FSC with decreasing u for u

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