First-principles electronic structure investigation of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ with the SCAN density functional

Alpin N. Tatan; Jun Haruyama; Osamu Sugino

doi:10.1063/5.0098554

paper

First-principles electronic structure investigation of HgBa $_{2}$ Ca $_{n - 1}$ Cu $_{n}$ O $_{2 n + 2 + x}$ with the SCAN density functional

arXiv:2204.05719 · doi:10.1063/5.0098554

Abstract

We perform first-principles calculation to study the electronic structure of HgBa $_{2}$ Ca $_{n - 1}$ Cu $_{n}$ O $_{2 n + 2 + x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$ by means of the SCAN meta-GGA density functional. Our calculations predict an antiferromagnetic insulator ground state for the parent compounds with an energy gap that decreases with the number of CuO $_{2}$ planes. We report structural, electronic and magnetic order evolution with $x$ which agree with experiments. We find an enhanced density of states at Fermi level at $x \approx 0.25$ for the single-layered compound manifesting in a peak of the Sommerfeld parameter, which recently has been discussed as a possible signature of quantum criticality generic to all cuprates.

(version 1): 28 pages, 15 figures; (version 2): 29 pages, 15 figures. Improved figure clarity. Corrected typos; (version 3): 29 pages, 15 figures. corrections in introduction and references section

First-principles electronic structure investigation of HgBa $_{2}$ Ca $_{n - 1}$ Cu $_{n}$ O $_{2 n + 2 + x}$ with the SCAN density functional

Abstract

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First-principles electronic structure investigation of HgBa2​Can−1​Cun​O2n+2+x​ with the SCAN density functional

Abstract

References in corpus (7)

Cited by in corpus (3)

First-principles electronic structure investigation of HgBa $_{2}$ Ca $_{n - 1}$ Cu $_{n}$ O $_{2 n + 2 + x}$ with the SCAN density functional