Mixed singlet-triplet superconducting state within the moir\'e tt-JJ-UU model as applied to the description of twisted WSe2_2 bilayer

We analyze an analog of the $t$-$J$-$U$ model as applied to the description of a single moir\'e flat band of twisted WSe$_2$ bilayer. To take into account the correlation effects induced by a significant strength of the Coulomb repulsion, we use the Gutzwiller approach and compare it with the results obtained by the Hartree-Fock method. We discuss in detail the graduate appearance of a two dome structure of the superconducting state in the phase diagram by systematically increasing the Coulomb repulsion integral, $U$. The two superconducting domes residing on both sides of a Mott insulating state can be reproduced for a realistic parameter range in agreement with the available experimental data. According to our analysis the paired state has a highly unconventional character with a mixed $d+id$ (singlet) and $p-ip$ (triplet) symmetry. Both components of the mixed paired state are of comparable amplitudes. However, as shown here, a transition between pure singlet and pure triplet pairing should be possible in the considered system by tuning the gate voltage, which controls the magnitude of the valley-dependent spin-splitting in the system

Superconducting properties of the hole-doped three-band \emph{d-p} model studied with minimal-size real-space \emph{d}-wave pairing operators

The three-band \emph{d-p} model is investigated by means of Variational Monte-Carlo (VMC) method with the BCS-like wave-function supplemented by the Gutzwiller and Jastrow correlators. The VMC optimization leads to $d$-$wave$ superconducting state with a characteristic dome-like shape of the order parameter for hole doping $\delta \lesssim 0.4$, in a good agreement with the experimental observations. Also, the off-diagonal pair-pair correlation functions, calculated within VMC, vindicates the results obtained very recently within the diagrammatic expansion of the Gutzwiller wave function method (DE-GWF) [cf. Phys. Rev. B \textbf{99}, 104511 (2019)]. Subsequently, the nature of the $d$-$wave$ pairing is investigated by means of recently proposed \emph{minimal-size real-space d-wave pairing operators} [Phys. Rev. B \textbf{100}, 214502 (2019)]. An emergence of the long-range superconducting ordering for both $d$ and $p$ orbitals is reported by analysing the corresponding off-diagonal pair-pair correlation functions. The dominant character of \emph{d-wave} pairing on $d$ orbitals is confirmed. Additionally, the trial wave-function is used to investigate the magnetic properties of the system. The analysis of spin-spin correlation functions is carried out and shows antiferromagnetic $\mathbf{q}=(\pi,\pi)$, short-range order, as expected. For the sake of completeness, the charge gap has been estimated, which for the parent compound takes the value $\Delta_{CG}\approx1.78\pm0.51\text{ eV}$, and agrees with values reported experimentally for the cuprates

Superconductivity and intra-unit-cell electronic nematic phase in the three-band model of cuprates

The intra-unit-cell nematic phase is studied within the three-band Emery model of the cuprates with the use of the approach based on the diagrammatic expansion of the Gutzwiller wave function (DE-GWF). According to our analysis the spontaneous $C_4$ symmetry breaking of the electronic wave function, leading to the nematic behavior, can appear due to electron correlations induced mainly by the onsite Coulomb repulsion, even in the absence of the corresponding intersite oxygen-oxygen repulsion term. The latter has been considered as the triggering factor of the nematic state formation in a number of previous studies. Also, we show that, at the transition to the nematic phase electron concentration transfer from $d$- to $p$- orbitals takes place, apart from the usually discussed $p_x/p_y$ polarization. The determined stability regime of the nematic phase appears in the doping range similar to that of the paired phase, showing that both phases have a common origin, even though they compete. Also, we show that in a significant doping range a coexistence region of superconductivity and nematicity appears. The results are discussed in the view of the experimental findings considering the relation between nematicity and pseudogap behavior

Superconductivity in the three-band model of cuprates: Variational wave function study and relation to the single-band case

The $d$-$wave$ superconductivity is analyzed within the three-band $d$-$p$ model with the use of the diagrammatic expansion of the Guztwiller wave function method (DE-GWF). The determined stability regime of the superconducting state appears in the range of hole doping $\delta\lesssim 0.35$, with the optimal doping close to $\delta\approx 0.19$. The pairing amplitudes between the $d$-orbitals due to copper and $p_x/p_y$ orbitals due to oxygen are analyzed together with the hybrid $d$-$p$ pairing. The $d$-$d$ pairing between the nearest neighboring atomic sites leads to the dominant contribution to the SC phase. Moreover, it is shown that the decrease of both the Coulomb repulsion on the copper atomic sites ($U_d$) and the charge transfer energy between the oxygen and copper atomic sites ($\epsilon_{dp}$) increases the pairing strength as it moves the system from the strong to the intermediate-correlation regime, where the pairing is maximized. Such a result is consistent with our analysis of the ratio of changes in the hole content at the $d$ and $p$ orbitals due to doping, which, according to experimental study, increases with the increasing maximal critical temperature [cf. Nat. Commun. 7, 11413 (2016)]. Furthermore, the results for the three-band model are compared to those for the effective single-band picture and similarities between the two approaches are discussed. For the sake of completeness, the normal-state characteristics determined from the DE-GWF approach are compared with those resulting from the Variational Quantum Monte Carlo method with inter-site correlations included through the appropriate Jastrow factors

Atomistic origin of the thermodynamic activation energy for self-diffusion and order-order relaxation in intermetallic compounds I : analytical approach

The general state of knowledge of diffusion and order-order relaxation in a long-range ordered system is summarised. A consistent atomistic description of self-diffusion and the order-order relaxation process is discussed in terms of effective atomic jump frequencies and the current degree of chemical long-range order. It is demonstrated that the thermodynamic activation energies of self-diffusion and the order-order relaxation can be expressed in terms of the activation energies of more elementary processes. The derived expressions differ from each other indicating that although both processes are controlled by the same vacancy-mediated elementary atomic jumps, the values of their thermodynamic activation energies can be different

Atomistic origin of the thermodynamic activation energy for self-diffusion and order-order relaxation in intermetallic compounds II : Monte Carlo simulation of B2-ordering binaries

The validity of previously derived formulae expressing the activation energies for self-diffusion and ‘order–order’ relaxations in intermetallics in terms of the activation energies of more elementary processes involved in the phenomena is tested by simulation of particular binary systems. The simulation results were in good agreement with the tested formulae. It was shown that the relationship between the activation energies observed in triple-defect B2-ordering binaries, where the value of the activation energy for order–order relaxations is substantially lower than that for self-diffusion, does not hold in the case of non-triple-defect binaries. Using the tested formulae, the origin of the effect was elucidated and attributed to the atomistic origin of the tendency for triple-defect disordering