Following the discovery of superconductivity in the cuprates and the seminal work by Anderson, the theoretical efforts to understand high-temperature superconductivity have been focusing to a large extent on a simple model: the one-band Hubbard model
. However, superconducting cuprates need to be doped, and the doped holes go into the oxygen orbitals. This requires a more elaborate multi-band model such as the three-orbital Emery model. The recently discovered nickelate superconductors appear, at first glance, to be even more complicated multi-orbital systems. Here, we analyse this multi-orbital system and find that it is instead the nickelates which can be described by a one-band Hubbard model, albeit with an additional electron reservoir and only around the superconducting regime. Our calculations of the critical temperature Tc are in good agreement with experiment, and show that optimal doping is slightly below the 20% Sr-doping of Ref. 11. Even more promising than 3d nickelates are 4d palladates.
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate within a
strained-bulk geometry. We employ three different density functional theory based computational approaches: (a) density functional theory (DFT) supplemented with Hubbard U (DFT+U), (b) DFT + dynamical mean field theory (DMFT), and (c) a hybrid functional treatment of the exchange-correlation functional. While the first two approaches include local correlations and exchange at Mn sites, treated in a static and dynamic manner, respectively, the last one takes into account the effect of non-local exchange at all sites. We find in all three approaches that the compressive strain induced by the square substrate of SrTiO$_3$ turns LaMnO$_3$ from an antiferromagnet with sizable orbital polarization to a ferromagnet with suppressed Jahn-Teller distortion in agreement with experiment. However, while both DFT+U and DFT+DMFT provide a metallic solution, only the hybrid calculations result in an insulating solution, as observed in experiment. This insulating behavior is found to originate from an electronic charge disproportionation. Our conclusions remain valid when we investigate LaMnO$_3$/SrTiO$_3$ within the experimental set-up of a superlattice geometry using DFT+U and hybrid calculations.
Microscopic spin interactions on a deformed Kagom{e} lattice of volborthite are investigated through magnetoelastic couplings. A negative longitudinal magnetostriction $Delta L<0$ in the $b$ axis is observed, which depends on the magnetization $M$ wi
th a peculiar relation of $Delta L/L propto M^{1.3}$. Based on the exchange striction model, it is argued that the negative magnetostriction originates from a pantograph-like lattice change of the Cu-O-Cu chain in the $b$ axis, and that the peculiar dependence arises from the local spin correlation. This idea is supported by DFT+$U$ calculations simulating the lattice change and a finite-size calculation of the spin correlation, indicating that the recently proposed coupled-trimer model is a plausible one.
We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO$_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO$_3$. DFT+$U$ optimizations yield two s
table solutions: a uniform structure with equivalent NiO$_6$ octahedra, as well as a bond-disproportionated (BD) structure featuring a breathing distortion. For both structures, we construct the low-energy models describing the Ni $e_g$ states by means of Wannier projections supplemented by the Kanamori interaction, and solve them by DMFT. Using the continuous-time quantum Monte Carlo algorithm in the hybridization expansion, we study the temperature range between 145 and 450 K. For the uniform and the BD structure, we find similar phase diagrams that comprise four phases: a ferromagnetic metal (FM), a paramagnetic metal (PM), an antiferro-orbitally-ordered insulator (AOI), as well as a paramagnetic insulator (PI). By calculating momentum-resolved spectral functions on a torus and a cylinder, we demonstrate that the FM phase is not a Dirac metal, while both insulating phases are topologically trivial. By a comparison with available experimental data and model DMFT studies for the two-orbital Hubbard model, we suggest that LNO bilayers are in the AOI phase at room temperature.
We investigated magnetic and thermodynamic properties of $S$ = 1/2 quasi-one-dimensional antiferromagnet KCuMoO$_4$(OH) through single crystalline magnetization and heat capacity measurements. At zero field, it behaves as a uniform $S$ = 1/2 Heisenbe
rg antiferromagnet with $J$ = 238 K, and exhibits a canted antiferromagnetism below $T_mathrm{N}$ = 1.52 K. In addition, a magnetic field $H$ induces the anisotropy in magnetization and opens a gap in the spin excitation spectrum. These properties are understood in terms of an effective staggered field induced by staggered g-tensors and Dzyaloshinsky-Moriya (DM) interactions. Temperature-dependencies of the heat capacity and their field variations are consistent with those expected for quantum sine-Gordon model, indicating that spin excitations consist of soliton, anti-soliton and breather modes. From field-dependencies of the soliton mass, the staggered field normalized by the uniform field $c_mathrm{s}$ is estimated as 0.041, 0.174, and 0.030, for $H parallel a$, $b$, and $c$, respectively. Such a large variation of $c_mathrm{s}$ is understood as the combination of staggered g-tensors and DM interactions which induce the staggered field in the opposite direction for $H parallel a$ and $c$ but almost the same direction for $H parallel b$ at each Cu site.
In this joint experimental and theoretical work magnetic properties of the Cu$^{2+}$ mineral szenicsite Cu$_3$(MoO$_4$)(OH)$_4$ are investigated. This compound features isolated triple chains in its crystal structure, where the central chain involves
an edge-sharing geometry of the CuO$_4$ plaquettes, while the two side chains feature a corner-sharing zig-zag geometry. The magnetism of the side chains can be described in terms of antiferromagnetic dimers with a coupling larger than 200 K. The central chain was found to be a realization of the frustrated antiferromagnetic $J_1$-$J_2$ chain model with $J_1simeq 68$ K and a sizable second-neighbor coupling $J_2$. The central and side chains are nearly decoupled owing to interchain frustration. Therefore, the low-temperature behavior of szenicsite should be entirely determined by the physics of the central frustrated $J_1$-$J_2$ chain. Our heat-capacity measurements reveal an accumulation of entropy at low temperatures and suggest a proximity of the system to the Majumdar-Ghosh point of the antiferromagnetic $J_1$-$J_2$ spin chain, $J_2/J_1=0.5$.
SrRuO$_3$ heterostructures grown in the (111) direction are a rare example of thin film ferromagnets. By means of density functional theory plus dynamical mean field theory we show that the half-metallic ferromagnetic state with an ordered magnetic m
oment of 2$mu_{B}$/Ru survives the ultimate dimensional confinement down to a bilayer, even at elevated temperatures of 500$,$K. In the minority channel, the spin-orbit coupling opens a gap at the linear band crossing corresponding to $frac34$ filling of the $t_{2g}$ shell. We demonstrate that the respective state is Haldanes quantum anomalous Hall state with Chern number $C$=1, without an external magnetic field or magnetic impurities.
