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1. Angular dependence of spin-orbit torque in monolayer ${\mathrm{Fe}}_3{\mathrm{GeTe}}_2$

   https://doi.org/10.1103/PhysRevB.108.144422  

   Xue, Fei; Stiles, Mark D.; Haney, Paul M. (October 2023, Physical Review B)

   In ferromagnetic systems lacking inversion symmetry, an applied electric field can control the ferromagnetic order parameters through the spin-orbit torque. The prototypical example is a bilayer heterostructure composed of a ferromagnet and a heavy metal that acts as a spin current source. In addition to such bilayers, spin-orbit coupling can mediate spin-orbit torques in ferromagnets that lack bulk inversion symmetry. A recently discovered example is the two-dimensional monolayer ferromagnet Fe3GeTe2. In this paper, we use first-principles calculations to study the spin-orbit torque and ensuing magnetic dynamics in this material. By expanding the torque versus magnetization direction as a series of vector spherical harmonics, we find that higher order terms (up to ℓ=4) are significant and play important roles in the magnetic dynamics. They give rise to deterministic, magnetic field-free electrical switching of perpendicular magnetization. 

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2. Controllable suppression of the unconventional superconductivity in bulk and thin-film ${\mathrm{Sr}}_2{\mathrm{RuO}}_4$ via high-energy electron irradiation

   https://doi.org/10.1103/PhysRevResearch.6.033178  

   Ruf, Jacob P; Noad, Hilary_M L; Grasset, Romain; Miao, Ludi; Zhakina, Elina; McGuinness, Philippa H; Nair, Hari P; Schreiber, Nathaniel J; Kikugawa, Naoki; Sokolov, Dmitry; et al (August 2024, Physical Review Research)

   In bulk ${\mathrm{Sr}}_2{\mathrm{RuO}}_4$, the strong sensitivity of the superconducting transition temperature $T_{\text{c}}$to nonmagnetic impurities provides robust evidence for a superconducting order parameter that changes sign around the Fermi surface. In superconducting epitaxial thin-film ${\mathrm{Sr}}_2{\mathrm{RuO}}_4$, the relationship between $T_{\text{c}}$and the residual resistivity ${\rho }_0$, which in bulk samples is taken to be a proxy for the low-temperature elastic scattering rate, is far less clear. Using high-energy electron irradiation to controllably introduce point disorder into bulk single-crystal and thin-film ${\mathrm{Sr}}_2{\mathrm{RuO}}_4$, we show that $T_{\text{c}}$is suppressed in both systems at nearly identical rates. This suggests that part of ${\rho }_0$in films comes from defects that do not contribute to superconducting pairbreaking and establishes a quantitative link between the superconductivity of bulk and thin-film samples. Published by the American Physical Society2024 

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3. First-principles electron-phonon interactions and polarons in the parent cuprate ${\mathrm{La}}_2{\mathrm{CuO}}_4$

   https://doi.org/10.1103/PhysRevResearch.7.L012073  

   Chang, Benjamin K; Timrov, Iurii; Park, Jinsoo; Zhou, Jin-Jian; Marzari, Nicola; Bernardi, Marco (March 2025, Physical Review Research)

   Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ( $e$-ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study $e$-ph interactions and polarons in a prototypical parent (undoped) cuprate, ${\mathrm{La}}_2{\mathrm{CuO}}_4$(LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of $e$-ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong $e$-ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong $e$-ph coupling, exhibit broad quasiparticle peaks with a small spectral weight ( $Z\approx 0.25$) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the $e$-ph coupling distribution function not explained by existing models. These results show that the universal strong $e$-ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin. 

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4. Valence, charge transfer, and orbital-dependent correlation in bilayer nickelates ${\mathrm{Nd}}_3{\mathrm{Ni}}_2{\mathrm{O}}_7$

   https://doi.org/10.1103/PhysRevB.111.165101  

   Takegami, Daisuke; Okauchi, Takaki; Morales, Edgar Abarca; Fujinuma, Koto; Furo, Mizuki; Yoshimura, Masato; Tsuei, Ku-Ding; Pan, Grace A; Segedin, Dan Ferenc; Song, Qi; et al (April 2025, Physical Review B)

   We examine the bulk electronic structure of ${\mathrm{Nd}}_3{\mathrm{Ni}}_2{\mathrm{O}}_7$using Ni $2p$core-level hard x-ray photoemission spectroscopy combined with density functional theory $+$dynamical mean-field theory. Our results reveal a large deviation of the Ni $3d$occupation from the formal ${\mathrm{Ni}}^{2.5+}$valency, highlighting the importance of the charge transfer from oxygen ligands. We find that the dominant $d^8$configuration is accompanied by nearly equal contributions from $d^7$and $d^9$states, exhibiting an unusual valence state among Ni-based oxides. Finally, we discuss the Ni $d_{x^2-y^2}$and $d_{z^2}$orbital-dependent hybridization, correlation and local spin dynamics. Published by the American Physical Society2025 

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5. High temperature stability of entropy-stabilized oxide (MgCoNiCuZn)0.2O in air

   https://doi.org/10.1063/5.0199076  

   Webb, Matthew; Gerhart, Mike; Baksa, Steven; Gelin, Simon; Ansbro, Avery-Ryan; Meisenheimer, Peter_B; Chiang, Tony; Maria, Jon-Paul; Dabo, Ismaila; Rost, Christina_M; et al (April 2024, Applied Physics Letters)

   Entropy-stabilized oxides are single-phase, multicomponent oxides that are stabilized by a large entropy of mixing, ΔS, overcoming a positive enthalpy. Due to the −TΔS term in the Gibbs' free energy, G, it can be hypothesized that entropy-stabilized oxides demonstrate a robust thermal stability. Here, we investigate the high temperature stability (1300–1700 °C) of the prototypical entropy-stabilized rocksalt oxide (MgCoNiCuZn)0.2O in air. We find that at temperatures >1300 °C, the material gradually loses Cu and Zn with increasing temperature. Cu is lost through a selective melting as a Cu-rich liquid phase is formed. Zn is sublimed from the rocksalt phase at approximately similar temperatures to those corresponding to the Cu loss, significantly below both the melting temperature of ZnO and its solubility limit in a rocksalt phase. The elemental loss progressively reduces the entropy of mixing and results in a multiphase solid upon quenching to room temperature. We posit that the high-temperature solubility of Cu and Zn is correlated providing further evidence for entropic stabilization over general solubility arguments. 

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