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Michael Thobias Schmid

Publications and source records attributed to Michael Thobias Schmid.

3 recordsLinked to original sources

Superconductivity studied by solving ab initio low-energy effective Hamiltonians for carrier doped CaCuO$_2$, Bi$_2$Sr$_2$CuO$_6$, Bi$_2$Sr$_2$CaCu$_2$O$_8$, and HgBa$_2$CuO$_4$

We numerically analyze superconductivity (SC) in the cuprate superconductors by using ab initio effective Hamiltonians consisting of the antibonding combination of Cu $3d_{x^2-y^2}$ and O $2p_σ$ orbitals. We perform variational Monte Carlo calculations for the four carrier doped cuprates with diverse experimental optimal SC critical temperature $T_{c}^{\rm opt}$: CaCuO$_2$ ($T_{c}^{\rm opt} \sim 110$ K), Bi$_2$Sr$_2$CuO$_6$ ($T_{c}^{\rm opt} \sim 10$-$40$ K), Bi$_2$Sr$_2$CaCu$_2$O$_8$ ($T_{c}^{\rm opt} \sim 85$-$100$ K), and HgBa$_2$CuO$_4$ ($T_{c}^{\rm opt} \sim 90$ K). Materials and hole doping concentration ($δ$) dependencies of the SC order parameter $F_{\rm SC}$ and the competition with spin/charge order show essential and quantitative agreements with the available experiments in the following points: (1) The ground state is commonly the SC state, which is severely competing with the charge/spin stripe and antiferromagnetic states. (2) $F_{\rm SC}$ shows amplitude consistent with the superfluid density measured in the muon spin resonance and its dome structure found in $δ$ dependence shows consistency with that of the SC gap in the tunneling and photoemission measurements. We further find insights into the universal SC mechanism: (I) $F_{\rm SC}$ increases with the ratio $U/|t_1|$, indicating that $U/|t_1|$ is the principal component controlling the SC. Here, $U$ and $t_1$ are the onsite Coulomb repulsion and the nearest neighbor hopping, respectively, in the Hamiltonians. (II) A universal scaling $T_{c}^{\rm opt}\sim 0.16 \lvert t_1 \rvert F_{\rm SC}$ holds. (III) SC is enhanced and optimized if $U$ is increased beyond the real available materials. It is further enhanced by decreasing the offsite interaction. The present findings provide useful clues for the design of new SC materials with even higher $T_{c}^{\rm opt}$.

cond-mat.supr-con↗

$Ab$ $initio$ low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi$_2$Sr$_2$CuO$_6$, Bi$_2$Sr$_2$CaCu$_2$O$_8$, HgBa$_2$CuO$_4$ and CaCuO$_2$

We derive $ab$ $initio$ low-energy effective Hamiltonians (LEH) for high-temperature superconducting (SC) copper oxides Bi$_2$Sr$_2$CuO$_6$ (Bi2201, $N_{\ell}=1$, $T_c^{\rm exp} \sim 10$ K), Bi$_2$Sr$_2$CaCu$_2$O$_8$ (Bi2212, $N_{\ell}=2$, $T_c^{\rm exp} \sim 84$ K), HgBa$_2$CuO$_4$ (Hg1201, $N_{\ell}=1$, $T_c^{\rm exp} \sim 90$ K) and CaCuO$_2$ (Ca11, $N_{\ell}=\infty$, $T_c^{\rm exp} \sim 110$ K), with different experimental optimal SC transition temperature $T_c^{\rm exp}$ and number $N_{\ell}$ of laminated CuO$_2$ planes between the two neighboring block layers. We apply the latest methodology of the multiscale $ab$ $initio$ scheme for correlated electron systems (MACE), and focus on the LEH consisting of one antibonding (AB) Cu$3d_{x^2-y^2}$/O$2p_σ$ orbital centered on each Cu atom. We discuss prominent features of this LEH: (1) The ratio $U/|t_1|$ between the onsite effective Coulomb repulsion (ECR) $U$ and amplitude of nearest neighbour hopping $t_1$ increases with $T^{\rm exp}_c$ and $N_{\ell}$, consistently with the expected increase in $d$-wave SC correlation function $P_{dd}$ with $U/|t_1|$. One possible cause of the increase of $U/|t_1|$ is the replacement of apical O atoms by Cu atoms from neighbouring CuO$_2$ planes when $N_{\ell}$ increases. Furthermore, we show that the increase in distance between Cu and apical O atoms decreases the effective screening (ES) by electrons outside of the LEH and increases $U/|t_1|$. (2) For Hg1201 and Ca11, we show that $U/|t_1|$ decreases when hole doping per AB orbital $δ$ increases, which may partly account for the disappearance of SC when $δ$ exceeds the optimal value in experiment. (3) For $N_{\ell} \geq 2$, off-site inter-CuO$_2$ plane ECR is comparable to off-site intra-CuO$_2$ plane ECR. We discuss contributions of inter-CuO$_2$ plane ECR to both $P_{dd}$ and the stability of the SC state.

cond-mat.str-el↗

$Ab$ $initio$ material design of Ag-based oxides for high-$T_c$ superconductor

We propose silver-based oxides with layered perovskite structure as candidates of exhibiting intriguing feature of strongly correlated electrons. The compounds show unique covalence between Ag d and O p orbitals with the strong electron correlation of their antibonding orbital similar to the copper oxide high-temperature superconductors, but stronger covalency and slightly smaller correlation strength. We examine $A_2$AgO$_2X_2$ with $A$ =Sr and Ba and $X$ =F, I and Cl in detail. Among them, Sr$_2$AgO$_2$F$_2$ has the largest effective onsite Coulomb repulsion and shows an antiferromagnetic insulating ground state, which competes with correlated metals. It offers features both similar and distinct from the copper oxides, and paves a new route. The possibility of superconductivity in doped systems is discussed.

cond-mat.supr-con↗