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1. Ground-state phase diagram of the t-t ′ -J model

   https://doi.org/10.1073/pnas.2109978118  

   Jiang, Shengtao; Scalapino, Douglas J.; White, Steven R. (October 2021, Proceedings of the National Academy of Sciences)

   We report results of large-scale ground-state density matrix renormalization group (DMRG) calculations on t- $t^{\prime }$-J cylinders with circumferences 6 and 8. We determine a rough phase diagram that appears to approximate the two-dimensional (2D) system. While for many properties, positive and negative $t^{\prime }$values ( $t^{\prime }/t=\pm 0.2$) appear to correspond to electron- and hole-doped cuprate systems, respectively, the behavior of superconductivity itself shows an inconsistency between the model and the materials. The $t^{\prime }<0$(hole-doped) region shows antiferromagnetism limited to very low doping, stripes more generally, and the familiar Fermi surface of the hole-doped cuprates. However, we find $t^{\prime }<0$strongly suppresses superconductivity. The $t^{\prime }>0$(electron-doped) region shows the expected circular Fermi pocket of holes around the $\left(\pi ,\pi \right)$point and a broad low-doped region of coexisting antiferromagnetism and d-wave pairing with a triplet p component at wavevector $\left(\pi ,\pi \right)$induced by the antiferromagnetism and d-wave pairing. The pairing for the electron low-doped system with $t^{\prime }>0$is strong and unambiguous in the DMRG simulations. At larger doping another broad region with stripes in addition to weaker d-wave pairing and striped p-wave pairing appears. In a small doping region near $x=0.08$for $t^{\prime }\sim -0.2$, we find an unconventional type of stripe involving unpaired holes located predominantly on chains spaced three lattice spacings apart. The undoped two-leg ladder regions in between mimic the short-ranged spin correlations seen in two-leg Heisenberg ladders. 

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2. Stabilizing Ti ₃ C ₂ T _x MXene flakes in air by removing confined water

   https://doi.org/10.1073/pnas.2400084121  

   Fang, Hui; Thakur, Anupma; Zahmatkeshsaredorahi, Amirhossein; Fang, Zhenyao; Rad, Vahid; Shamsabadi, Ahmad A; Pereyra, Claudia; Soroush, Masoud; Rappe, Andrew M; Xu, Xiaoji G; et al (July 2024, Proceedings of the National Academy of Sciences)

   MXenes have demonstrated potential for various applications owing to their tunable surface chemistry and metallic conductivity. However, high temperatures can accelerate MXene film oxidation in air. Understanding the mechanisms of MXene oxidation at elevated temperatures, which is still limited, is critical in improving their thermal stability for high-temperature applications. Here, we demonstrate that Ti ${}_3$C ${}_2$T ${}_x$MXene monoflakes have exceptional thermal stability at temperatures up to 600 ${}^{°}$C in air, while multiflakes readily oxidize in air at 300 ${}^{°}$C. Density functional theory calculations indicate that confined water between Ti ${}_3$C ${}_2$T ${}_x$flakes has higher removal energy than surface water and can thus persist to higher temperatures, leading to oxidation. We demonstrate that the amount of confined water correlates with the degree of oxidation in stacked flakes. Confined water can be fully removed by vacuum annealing Ti ${}_3$C ${}_2$T ${}_x$films at 600 ${}^{°}$C, resulting in substantial stability improvement in multiflake films (can withstand 600 ${}^{°}$C in air). These findings provide fundamental insights into the kinetics of confined water and its role in Ti ${}_3$C ${}_2$T ${}_x$oxidation. This work enables the use of stable monoflake MXenes in high-temperature applications and provides guidelines for proper vacuum annealing of multiflake films to enhance their stability. 

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3. Anomalous quantum criticality in the electron-doped cuprates

   https://doi.org/10.1073/pnas.1817653116  

   Mandal, P. R.; Sarkar, Tarapada; Greene, Richard L. (March 2019, Proceedings of the National Academy of Sciences)

   In the physics of condensed matter, quantum critical phenomena and unconventional superconductivity are two major themes. In electron-doped cuprates, the low critical field (H_C2) allows one to study the putative quantum critical point (QCP) at low temperature and to understand its connection to the long-standing problem of the origin of the high-T_Csuperconductivity. Here we present measurements of the low-temperature normal-state thermopower (S) of the electron-doped cuprate superconductor La_2−xCe_xCuO₄(LCCO) fromx= 0.11–0.19. We observe quantum critical $\mathit{S}/\mathit{T}$versus $\mathbf{l}\mathbf{n}\left(\mathbf{1}/\mathit{T}\right)$behavior over an unexpectedly wide doping rangex= 0.15–0.17 above the QCP (x= 0.14), with a slope that scales monotonically with the superconducting transition temperature (T_Cwith H = 0). The presence of quantum criticality over a wide doping range provides a window on the criticality. The thermopower behavior also suggests that the critical fluctuations are linked withT_C. Above the superconductivity dome, atx= 0.19, a conventional Fermi-liquid $\mathit{S}\propto \mathit{T}$behavior is found for $\mathit{T}\le$40 K. 

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4. Electronic structure in a transition metal dipnictide TaAs ₂

   https://doi.org/10.1088/1361-648X/ad04fc  

   Regmi, Sabin; Huang, Cheng-Yi; Khan, Mojammel A.; Wang, Baokai; Pradhan Sakhya, Anup; Hosen, M. Mofazzel; Thompson, Jesse; Singh, Bahadur; Denlinger, Jonathan D.; Ishigami, Masahiro; et al (November 2023, Journal of Physics: Condensed Matter)

   Abstract The family of transition-metal dipnictides has been of theoretical and experimental interest because this family hosts topological states and extremely large magnetoresistance (MR). Recently, ${\mathrm{T}\mathrm{a}\mathrm{A}\mathrm{s}}_2$, a member of this family, has been predicted to support a topological crystalline insulating state. Here, by using high-resolution angle-resolved photoemission spectroscopy (ARPES), we reveal both closed and open pockets in the metallic Fermi surface (FS) and linearly dispersive bands on the ( $\bar{2}01$) surface, along with the presence of extreme MR observed from magneto-transport measurements. A comparison of the ARPES results with first-principles computations shows that the linearly dispersive bands on the measured surface of ${\mathrm{T}\mathrm{a}\mathrm{A}\mathrm{s}}_2$are trivial bulk bands. The absence of symmetry-protected surface state on the ( $\bar{2}01$) surface indicates its topologically dark nature. The presence of open FS features suggests that the open-orbit fermiology could contribute to the extremely large MR of ${\mathrm{T}\mathrm{a}\mathrm{A}\mathrm{s}}_2$. 

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5. Designing multicomponent hydrides with potential high T _c superconductivity

   https://doi.org/10.1073/pnas.2413096121  

   Denchfield, Adam; Park, Hyowon; Hemley, Russell J (November 2024, Proceedings of the National Academy of Sciences)

   While hydrogen-rich materials have been demonstrated to exhibit high T_csuperconductivity at high pressures, there is an ongoing search for ternary, quaternary, and more chemically complex hydrides that achieve such high critical temperatures at much lower pressures. First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm $\overline{3}$m RH ${}_3$structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. The first class [RH ${}_{11}$X ${}_3$Y] is based on a Pm $\overline{3}$m structure showing moderately high T_c, where the T_cestimate from electronic properties is compared with direct Eliashberg calculations and found to be surprisingly accurate. The second class of structures [(RH ${}_{11}$) ${}_2$X ${}_6$YZ] improves on this with promisingly high density of states with dominant hydrogen character at the Fermi energy, typically enhancing T_c. The third class [(R ${}^1$H ${}_{11}$)(R ${}^2$H ${}_{11}$)X ${}_6$YZ] improves the strong hydrogen network connectivity by introducing anisotropy in the hydrogen network through a specific doping pattern. These design principles and associated model structures provide flexibility to optimize both T_cand the structural stability of complex hydrides. 

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