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Register a new userOrbital-selective Peierls phase in the metallic dimerized chain MoOCl$_2$
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Using {it ab initio} density functional theory, here we systematically study the monolayer MoOCl$_2$ with a $4d^2$ electronic configuration. Our main results is that an orbital-selective Peierls phase (OSPP) develops in MoOCl$_2$, resulting in the dimerization of the Mo chain along the $b$-axis. Specifically, the Mo-$d_{xy}$ orbitals form robust molecular-orbital states inducing localized $d_{xy}$ singlet dimers, while the Mo-$d_{xz/yz}$ orbitals remain delocalized and itinerant. Our study shows that MoOCl$_2$ is globally metallic, with the Mo-$d_{xy}$ orbital bonding-antibonding splittings opening a gap and the Mo-$d_{xz/yz}$ orbitals contributing to the metallic conductivity. Overall, the results resemble the recently much discussed orbital-selective Mott phase but with the localized band induced by a Peierls distortion instead of Hubbard interactions. Finally, we also qualitatively discuss the possibility of OSPP in the $3d^2$ configuration, as in CrOCl$_2$.
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We extend previous analytical studies of the ground-state phase diagram of a one-dimensional Heisenberg spin chain coupled to optical phonons, which for increasing spin-lattice coupling undergoes a quantum phase transition from a gap-less to a gaped phase with finite lattice dimerisation. We check the analytical results against established four-block and new two-block density matrix renormalisation group (DMRG) calculations. Different finite-size scaling behaviour of the spin excitation gaps is found in the adiabatic and anti-adiabatic regimes.
Starting from a spin-orbital model for doped manganites, we investigate a competition between ferromagnetic and antiferromagnetic order in a one-dimensional model at finite temperature. The magnetic and orbital order at half filling support each other and depend on a small antiferromagnetic superexchange between t_{2g} spins and on an alternating Jahn-Teller potential. The crossover to a metallic ferromagnetic phase found at finite doping is partly suppressed by the Jahn-Teller potential which may localize e_g electrons.
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide materials provide a rich setting to elucidate the larger and outstanding issue of the competition between magnetic order and Kondo entanglement and, more generally, the interplay among different channels of interactions in correlated electron systems. Here, by using angle-resolved photoemission spectroscopy, we present detailed electronic structure of USb$_2$ and observed two different kinds of nearly flat bands in the antiferromagnetic state of USb$_2$. Polarization-dependent measurements show that these electronic states are derived from 5$f$ orbitals with different characters; in addition, further temperature-dependent measurements reveal that one of them is driven by the Kondo correlations between the 5$f$ electrons and conduction electrons, while the other reflects the dominant role of the magnetic order. Our results on the low-energy electronic excitations of USb$_2$ implicate orbital selectivity as an important new ingredient for the competition between Kondo correlations and magnetic order and, by extension, in the rich landscape of quantum phases for strongly correlated $f$ electron systems.
Iron-based superconductors display a variety of magnetic phases originating in the competition between electronic, orbital, and spin degrees of freedom. Previous theoretical investigations of the multi-orbital Hubbard model in one dimension revealed the existence of an orbital-selective Mott phase (OSMP) with block spin order. Recent inelastic neutron scattering (INS) experiments on the BaFe$_2$Se$_3$ ladder compound confirmed the relevance of the block-OSMP. Moreover, the powder INS spectrum reveled an unexpected structure, containing both low-energy acoustic and high-energy optical modes. Here we present the theoretical prediction for the dynamical spin structure factor within a block-OSMP regime using the density-matrix renormalization group method. In agreement with experiments we find two dominant features: low-energy dispersive and high-energy dispersionless modes. We argue that the former represents the spin-wave-like dynamics of the block ferromagnetic islands, while the latter is attributed to a novel type of local on-site spin excitations controlled by the Hund coupling.
We have investigated the low-temperature magnetism of sodium superoxide (NaO$_{2}$), in which spin, orbital, and lattice degrees of freedom are closely entangled. The magnetic susceptibility shows anomalies at $T_{1}=220$ K and $T_{2}=190$ K, which correspond well to the structural phase transition temperatures, and a sudden decrease below $T_{3}=34$ K. At 4.2 K, the magnetization shows a clear stepwise anomaly around 30 T with a large hysteresis. In addition, the muon spin relaxation experiments indicate no magnetic phase transition down to $T=0.3$ K. The inelastic neutron scattering spectrum exhibits magnetic excitation with a finite energy gap. These results confirm that the ground state of NaO$_{2}$ is a spin-singlet state. To understand this ground state in NaO$_{2}$, we performed Raman scattering experiments. All the Raman-active libration modes expected for the marcasite phase below $T_{2}$ are observed. Furthermore, we find that several new peaks appear below $T_{3}$. This directly evidences the low crystal symmetry, namely, the presence of the phase transition at $T_{3}$. We conclude the singlet-ground state of NaO$_{2}$ due to the spin-Peierls instability.
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